Crystallography Open Database

Information card for entry 4000954

Preview

Coordinates	4000954.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	calcium-magnesium silicide
Chemical name	calcium-magnesium silicide
Formula	Ca Mg Si
Calculated formula	Ca Mg Si
SMILES	[Ca+2].[Si-4].[Mg+2]
Title of publication	Metal to Semimetal Transition in CaMgSi Crystals Grown from Mg−Al Flux
Authors of publication	Whalen, Jeffrey B.; Zaikina, Julia V.; Achey, Randall; Stillwell, Ryan; Zhou, Haidong; Wiebe, Christopher R.; Latturner, Susan E.
Journal of publication	Chemistry of Materials
Year of publication	2010
Journal volume	22
Journal issue	5
Pages of publication	1846
a	7.4752 ± 0.0002 Å
b	4.4272 ± 0.0001 Å
c	8.3149 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	275.175 ± 0.012 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000954.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000954.cif
36599	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4000954 via cif-deposit CGI script.	4000954.cif