Ca12Mg3F5
Alexandria ALEXAlex-ID: agm001818754 · Space group: Ia-3d (#230)
Basic Information
Formula
Ca12Mg3F5
Alex-ID
agm001818754
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,272.91
ų
Cell a
14.3461
Å
Cell b
14.3461
Å
Cell c
14.3461
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca12Mg3F5
Mg
12.00 · 15.0%
F
20.00 · 25.0%
Ca
48.00 · 60.0%
Energy & Stability
Energy above hull
0.1856
eV/atom
Formation energy
-1.4317
eV/atom
Corrected total energy
-258.1787
eV
Raw total energy
-258.1786
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
50.9244
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C12_37_spg230
Decomposition
CaMg2 Ca CaF2
Computed at
2021-07-23 13:49:18.933363
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: agm001818754).
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 agm001818754
data_agm001818754
_cell_length_a 14.34613
_cell_length_b 14.34613
_cell_length_c 14.34613
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2272.91062
_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
Mg1 Mg 0.75000 0.37500 0.12500 1.00000
Mg2 Mg 0.87500 0.75000 0.12500 1.00000
Mg3 Mg 0.37500 0.75000 0.62500 1.00000
Mg4 Mg 0.25000 0.12500 0.37500 1.00000
Mg5 Mg 0.87500 0.12500 0.25000 1.00000
Mg6 Mg 0.37500 0.62500 0.25000 1.00000
Mg7 Mg 0.62500 0.37500 0.75000 1.00000
Mg8 Mg 0.12500 0.87500 0.75000 1.00000
Mg9 Mg 0.75000 0.87500 0.62500 1.00000
Mg10 Mg 0.62500 0.25000 0.37500 1.00000
Mg11 Mg 0.12500 0.25000 0.87500 1.00000
Mg12 Mg 0.25000 0.62500 0.87500 1.00000
F1 F 0.12500 0.37500 0.25000 1.00000
F2 F 0.00000 0.50000 0.00000 1.00000
F3 F 0.00000 0.00000 0.00000 1.00000
F4 F 0.37500 0.25000 0.12500 1.00000
F5 F 0.50000 0.00000 0.50000 1.00000
F6 F 0.50000 0.50000 0.00000 1.00000
F7 F 0.12500 0.75000 0.37500 1.00000
F8 F 0.75000 0.12500 0.87500 1.00000
F9 F 0.75000 0.62500 0.37500 1.00000
F10 F 0.37500 0.12500 0.75000 1.00000
F11 F 0.62500 0.87500 0.25000 1.00000
F12 F 0.50000 0.50000 0.50000 1.00000
F13 F 0.50000 0.00000 0.00000 1.00000
F14 F 0.00000 0.00000 0.50000 1.00000
F15 F 0.25000 0.37500 0.62500 1.00000
F16 F 0.25000 0.87500 0.12500 1.00000
F17 F 0.00000 0.50000 0.50000 1.00000
F18 F 0.87500 0.25000 0.62500 1.00000
F19 F 0.62500 0.75000 0.87500 1.00000
F20 F 0.87500 0.62500 0.75000 1.00000
Ca1 Ca 0.70246 0.11105 0.01199 1.00000
Ca2 Ca 0.30953 0.51199 0.40093 1.00000
Ca3 Ca 0.98801 0.38895 0.29754 1.00000
Ca4 Ca 0.51199 0.20246 0.11105 1.00000
Ca5 Ca 0.59141 0.70246 0.69047 1.00000
Ca6 Ca 0.98801 0.59907 0.19047 1.00000
Ca7 Ca 0.30953 0.79754 0.40859 1.00000
Ca8 Ca 0.09907 0.90859 0.11105 1.00000
Ca9 Ca 0.59907 0.98801 0.69047 1.00000
Ca10 Ca 0.70246 0.59141 0.19047 1.00000
Ca11 Ca 0.79754 0.48801 0.38895 1.00000
Ca12 Ca 0.80953 0.90093 0.01199 1.00000
Ca13 Ca 0.11105 0.70246 0.51199 1.00000
Ca14 Ca 0.38895 0.40093 0.09141 1.00000
Ca15 Ca 0.09141 0.90093 0.38895 1.00000
Ca16 Ca 0.40859 0.11105 0.59907 1.00000
Ca17 Ca 0.09141 0.19047 0.20246 1.00000
Ca18 Ca 0.48801 0.69047 0.09907 1.00000
Ca19 Ca 0.80953 0.90859 0.29754 1.00000
Ca20 Ca 0.11105 0.40859 0.09907 1.00000
Ca21 Ca 0.38895 0.98801 0.79754 1.00000
Ca22 Ca 0.59907 0.61105 0.40859 1.00000
Ca23 Ca 0.90093 0.80953 0.51199 1.00000
Ca24 Ca 0.79754 0.30953 0.90859 1.00000
Ca25 Ca 0.40093 0.38895 0.59141 1.00000
Ca26 Ca 0.09907 0.19047 0.48801 1.00000
Ca27 Ca 0.20246 0.69047 0.09141 1.00000
Ca28 Ca 0.19047 0.09141 0.70246 1.00000
Ca29 Ca 0.61105 0.01199 0.20246 1.00000
Ca30 Ca 0.88895 0.59141 0.90093 1.00000
Ca31 Ca 0.51199 0.30953 0.90093 1.00000
Ca32 Ca 0.59141 0.88895 0.40093 1.00000
Ca33 Ca 0.90859 0.80953 0.79754 1.00000
Ca34 Ca 0.90859 0.09907 0.61105 1.00000
Ca35 Ca 0.88895 0.29754 0.48801 1.00000
Ca36 Ca 0.19047 0.09907 0.98801 1.00000
Ca37 Ca 0.61105 0.59907 0.90859 1.00000
Ca38 Ca 0.40093 0.01199 0.30953 1.00000
Ca39 Ca 0.29754 0.40859 0.80953 1.00000
Ca40 Ca 0.20246 0.51199 0.61105 1.00000
Ca41 Ca 0.90093 0.09141 0.88895 1.00000
Ca42 Ca 0.69047 0.20246 0.59141 1.00000
Ca43 Ca 0.48801 0.79754 0.88895 1.00000
Ca44 Ca 0.01199 0.40093 0.80953 1.00000
Ca45 Ca 0.40859 0.29754 0.30953 1.00000
Ca46 Ca 0.01199 0.61105 0.70246 1.00000
Ca47 Ca 0.69047 0.48801 0.59907 1.00000
Ca48 Ca 0.29754 0.88895 0.98801 1.00000
