Crystallography Open Database

Information card for entry 4003863

Preview

Coordinates	4003863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Mg3 Sb2
Calculated formula	Mg3 Sb2
Title of publication	Anisotropic Structural Collapse of Mg3Sb2 and Mg3Bi2 at High Pressure
Authors of publication	Calderón-Cueva, Mario; Peng, Wanyue; Clarke, Samantha M.; Ding, Jingxuan; Brugman, Benjamin L.; Levental, Gill; Balodhi, Ashiwini; Rylko, Megan; Delaire, Olivier; Walsh, James P. S.; Dorfman, Susannah M.; Zevalkink, Alexandra
Journal of publication	Chemistry of Materials
Year of publication	2021
Journal volume	33
Journal issue	2
Pages of publication	567 - 573
a	4.442 ± 0.0019 Å
b	4.442 ± 0.0019 Å
c	7.001 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	119.63 ± 0.13 Å³
Cell temperature	298.15 K
Ambient diffraction temperature	298.15 K
Ambient diffracton pressure	4880000 kPa
Number of distinct elements	2
Space group number	164
Hermann-Mauguin space group symbol	P -3 m 1
Hall space group symbol	-P 3 2"
Residual factor for all reflections	0.1006
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.2198
Weighted residual factors for all reflections included in the refinement	0.286
Goodness-of-fit parameter for all reflections included in the refinement	1.511
Diffraction radiation wavelength	0.4335 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261429 (current)	2021-02-04	cif/ Adding structures of 4003861, 4003862, 4003863, 4003864 via cif-deposit CGI script.	4003863.cif