Crystallography Open Database

Information card for entry 7707644

Preview

Coordinates	7707644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As2 Ca In2
Calculated formula	As2 Ca In2
Title of publication	The Zintl phases <i>A</i>In<sub>2</sub>As<sub>2</sub> (A = Ca, Sr, Ba): new topological insulators and thermoelectric material candidates.
Authors of publication	Ogunbunmi, Michael O.; Baranets, Sviatoslav; Childs, Amanda B.; Bobev, Svilen
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	26
Pages of publication	9173 - 9184
a	4.1482 ± 0.0006 Å
b	4.1482 Å
c	17.726 ± 0.004 Å
α	90°
β	90°
γ	120°
Cell volume	264.16 ± 0.07 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	3
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.0211
Residual factor for significantly intense reflections	0.0132
Weighted residual factors for significantly intense reflections	0.028
Weighted residual factors for all reflections included in the refinement	0.0299
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
268761 (current)	2021-09-06	cif/ Updating files of 7707644, 7707645, 7707646 Original log message: Adding full bibliography for 7707644--7707646.cif.	7707644.cif
266381	2021-06-11	cif/ Adding structures of 7707644, 7707645, 7707646 via cif-deposit CGI script.	7707644.cif