These web pages can be used to search the NIST Crystal Database for entries matching certain logical constraints. Access is limited to people licensed to use the database. Information on the database is available from NIST Office of Standard Reference Data.
Note that the capitalization of element symbols is ignored (SI, Si and si are all equivalent). If more that one element is specified, the symbols are separated by spaces, commas or both. A number of special symbols are defined that can be used in place of a list of elements:
1A | period 1 (Li,Na,K,Rb,Cs,Fr) |
2A | period 2 (Be,Mg,Ca,Sr,Ba,Ra) |
3A | period 3 (B,Al,Ga,In,Tl) |
4A | period 4 (C,Si,Ge,Sn,Pb) |
5A | period 5 (N,P,As,Sb,Bi) |
6A | period 6 (O,S,Se,Te,Po) |
7A | period 7 (F,Cl,Br,I,At) |
8A | period 8 (He,Ne,Ar,Kr,Xe,Rn) |
1B | transition metals block 9 (Cu,Ag,Au) |
2B | transition metals block 10 (Zn,Cd,Hg) |
3B | transition metals block 1 (Sc,Y,La,Ac) |
4B | transition metals block 2 (Ti,Zr,Hf) |
5B | transition metals block 3 (V,Nb,Ta) |
6B | transition metals block 4 (Cr,Mo,W) |
7B | transition metals block 5 (Mn,Tc,Re) |
8B | transition metals block 6-8 (Fe-Ni,Ru-Pd,Os-Pt) |
LN | Lanthanides (La - Lu) |
AD | Actinides (Ac-Lr) |
Examples:
This will locate all entries that contain both Si and O. All other elements are allowed, so Six Oy will be located as well as Six Oy Xz, Six Oy Xz Yq, ...
This will locate entries with empirical chemical formula Six Oy and Six Oy Hz only.
This will locate entries with empirical chemical formula Six Oy
This will locate all entries with empirical chemical formula Xx Oy where X is C, Si, Ge, Sn or Pb.
A search can be performed for all entries with exactly 4 unique elements. It is also possible to specify a range for the number of unique elements, so that entries with (for example) 3, 4 or 5 unique elements are located.
It is also possible to generate subcells and supercells from the reduced cell. When this is done, a separate search is performed for each generated subcell and supercell and one additional search is performed for a material matching any one of the generated cells. Note that this option generates a large number of cells and should be used with care.
Ratio 1 | Ratio 2 | |
---|---|---|
Triclinic | a/b | c/b |
Monoclinic | a/b | c/b |
Orthorhombic | a/b | c/b |
Tetragonal | c/a | |
Rhombohedral (set hexagonal) | c/a | |
Hexagonal | c/a | |
Cubic | a |
In the fourth column of the table will be a button labeled "Browse", if the results from the search are not too numerous. Clicking on the Browse button creates a table showing entries that result from a search. The button is not shown when too many entries are located.
It is also possible to combine searches in the "Previous search results" table. This is done by indicating the logic, using the OR/AND and NOT buttons and then pressing the "Combine" button. The order the logic is applied is: 1) NOT, 2) OR and 3) AND.
Note that the space that is shown may be an "aspect" when the structure is not known; this specifies a family of space groups with equivalent systematic absences.