Ca10Mg2Sb9
Alexandria ALEXAlex-ID: agm005246567 · Space group: P4_2/mnm (#136)
Basic Information
Formula
Ca10Mg2Sb9
Alex-ID
agm005246567
Elements
3
Sites
84
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
2,474.38
ų
Cell a
11.9410
Å
Cell b
11.9410
Å
Cell c
17.3533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca10Mg2Sb9
Ca
40.00 · 47.6%
Mg
8.00 · 9.5%
Sb
36.00 · 42.9%
Energy & Stability
Energy above hull
0.0102
eV/atom
Formation energy
-0.9403
eV/atom
Corrected total energy
-320.2332
eV
Raw total energy
-320.2332
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
14.5357
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B9C10_2_spg136
Decomposition
Ca21(Mg2Sb9)2 Ca(MgSb)2 CaSb
Computed at
2023-03-27 11:03:48.575891
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005246567).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005246567
data_agm005246567
_cell_length_a 11.94103
_cell_length_b 11.94103
_cell_length_c 17.35332
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2474.37893
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.98576 0.66063 0.39718 1.00000
Ca2 Ca 0.98576 0.66063 0.60282 1.00000
Ca3 Ca 0.24905 0.51061 0.69216 1.00000
Ca4 Ca 0.01061 0.25095 0.19216 1.00000
Ca5 Ca 0.01424 0.33937 0.60282 1.00000
Ca6 Ca 0.50000 0.50000 0.86294 1.00000
Ca7 Ca 0.48576 0.83937 0.10282 1.00000
Ca8 Ca 0.74905 0.98939 0.80784 1.00000
Ca9 Ca 0.51061 0.24905 0.69216 1.00000
Ca10 Ca 0.01424 0.33937 0.39718 1.00000
Ca11 Ca 0.50000 0.50000 0.13706 1.00000
Ca12 Ca 0.48939 0.75095 0.30784 1.00000
Ca13 Ca 0.66063 0.98576 0.60282 1.00000
Ca14 Ca 0.66063 0.98576 0.39718 1.00000
Ca15 Ca 0.75095 0.48939 0.69216 1.00000
Ca16 Ca 0.98939 0.74905 0.19216 1.00000
Ca17 Ca 0.18076 0.81924 0.00000 1.00000
Ca18 Ca 0.00000 0.00000 0.63706 1.00000
Ca19 Ca 0.51424 0.16063 0.89718 1.00000
Ca20 Ca 0.25095 0.01061 0.80784 1.00000
Ca21 Ca 0.31924 0.31924 0.50000 1.00000
Ca22 Ca 0.00000 0.00000 0.36294 1.00000
Ca23 Ca 0.01061 0.25095 0.80784 1.00000
Ca24 Ca 0.48576 0.83937 0.89718 1.00000
Ca25 Ca 0.75095 0.48939 0.30784 1.00000
Ca26 Ca 0.83937 0.48576 0.10282 1.00000
Ca27 Ca 0.33937 0.01424 0.60282 1.00000
Ca28 Ca 0.48939 0.75095 0.69216 1.00000
Ca29 Ca 0.74905 0.98939 0.19216 1.00000
Ca30 Ca 0.33937 0.01424 0.39718 1.00000
Ca31 Ca 0.98939 0.74905 0.80784 1.00000
Ca32 Ca 0.51061 0.24905 0.30784 1.00000
Ca33 Ca 0.83937 0.48576 0.89718 1.00000
Ca34 Ca 0.16063 0.51424 0.89718 1.00000
Ca35 Ca 0.68076 0.68076 0.50000 1.00000
Ca36 Ca 0.24905 0.51061 0.30784 1.00000
Ca37 Ca 0.16063 0.51424 0.10282 1.00000
Ca38 Ca 0.51424 0.16063 0.10282 1.00000
Ca39 Ca 0.81924 0.18076 0.00000 1.00000
Ca40 Ca 0.25095 0.01061 0.19216 1.00000
Mg1 Mg 0.78854 0.21146 0.50000 1.00000
Mg2 Mg 0.28854 0.28854 0.00000 1.00000
Mg3 Mg 0.71146 0.71146 0.00000 1.00000
Mg4 Mg 0.21146 0.78854 0.50000 1.00000
Mg5 Mg 0.10115 0.10115 0.00000 1.00000
Mg6 Mg 0.39885 0.60115 0.50000 1.00000
Mg7 Mg 0.60115 0.39885 0.50000 1.00000
Mg8 Mg 0.89885 0.89885 0.00000 1.00000
Sb1 Sb 0.81154 0.18846 0.33112 1.00000
Sb2 Sb 0.50000 0.50000 0.63395 1.00000
Sb3 Sb 0.28195 0.71805 0.17742 1.00000
Sb4 Sb 0.71805 0.28195 0.17742 1.00000
Sb5 Sb 0.63505 0.36495 0.00000 1.00000
Sb6 Sb 0.00000 0.50000 0.25000 1.00000
Sb7 Sb 0.81154 0.18846 0.66888 1.00000
Sb8 Sb 0.31154 0.31154 0.16888 1.00000
Sb9 Sb 0.66723 0.96735 0.00000 1.00000
Sb10 Sb 0.18846 0.81154 0.33112 1.00000
Sb11 Sb 0.50000 0.00000 0.25000 1.00000
Sb12 Sb 0.78195 0.78195 0.67742 1.00000
Sb13 Sb 0.50000 0.00000 0.75000 1.00000
Sb14 Sb 0.50000 0.50000 0.36605 1.00000
Sb15 Sb 0.00000 0.00000 0.86605 1.00000
Sb16 Sb 0.71805 0.28195 0.82258 1.00000
Sb17 Sb 0.21805 0.21805 0.67742 1.00000
Sb18 Sb 0.18846 0.81154 0.66888 1.00000
Sb19 Sb 0.96735 0.66723 0.00000 1.00000
Sb20 Sb 0.78195 0.78195 0.32258 1.00000
Sb21 Sb 0.46735 0.83277 0.50000 1.00000
Sb22 Sb 0.16723 0.53265 0.50000 1.00000
Sb23 Sb 0.68846 0.68846 0.16888 1.00000
Sb24 Sb 0.86495 0.86495 0.50000 1.00000
Sb25 Sb 0.33277 0.03265 0.00000 1.00000
Sb26 Sb 0.83277 0.46735 0.50000 1.00000
Sb27 Sb 0.36495 0.63505 0.00000 1.00000
Sb28 Sb 0.53265 0.16723 0.50000 1.00000
Sb29 Sb 0.03265 0.33277 0.00000 1.00000
Sb30 Sb 0.21805 0.21805 0.32258 1.00000
Sb31 Sb 0.68846 0.68846 0.83112 1.00000
Sb32 Sb 0.13505 0.13505 0.50000 1.00000
Sb33 Sb 0.00000 0.50000 0.75000 1.00000
Sb34 Sb 0.28195 0.71805 0.82258 1.00000
Sb35 Sb 0.31154 0.31154 0.83112 1.00000
Sb36 Sb 0.00000 0.00000 0.13395 1.00000
