Ca3Mg(Br3F)2
Alexandria ALEXAlex-ID: agm071379063 · Space group: P4_332 (#212)
Basic Information
Formula
Ca3Mg(Br3F)2
Alex-ID
agm071379063
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,425.87
ų
Cell a
11.2554
Å
Cell b
11.2554
Å
Cell c
11.2554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca3Mg(Br3F)2
Ca
12.00 · 25.0%
Mg
4.00 · 8.3%
Br
24.00 · 50.0%
F
8.00 · 16.7%
Energy & Stability
Energy above hull
0.1091
eV/atom
Formation energy
-2.3862
eV/atom
Corrected total energy
-196.4539
eV
Raw total energy
-196.4539
eV
Electronic Structure
Indirect band gap
4.1882
eV
Direct band gap
4.1882
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_650_spg212
Decomposition
CaBr2 MgF2
Computed at
2024-09-09 23:34:46.385733
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: agm071379063).
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 agm071379063
data_agm071379063
_cell_length_a 11.25536
_cell_length_b 11.25536
_cell_length_c 11.25536
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1425.86590
_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 0.62500 0.11189 0.13811 1.00000
Ca2 Ca 0.87500 0.88811 0.63811 1.00000
Ca3 Ca 0.37500 0.61189 0.36189 1.00000
Ca4 Ca 0.12500 0.38811 0.86189 1.00000
Ca5 Ca 0.13811 0.62500 0.11189 1.00000
Ca6 Ca 0.63811 0.87500 0.88811 1.00000
Ca7 Ca 0.36189 0.37500 0.61189 1.00000
Ca8 Ca 0.86189 0.12500 0.38811 1.00000
Ca9 Ca 0.11189 0.13811 0.62500 1.00000
Ca10 Ca 0.88811 0.63811 0.87500 1.00000
Ca11 Ca 0.61189 0.36189 0.37500 1.00000
Ca12 Ca 0.38811 0.86189 0.12500 1.00000
Mg1 Mg 0.62500 0.62500 0.62500 1.00000
Mg2 Mg 0.87500 0.37500 0.12500 1.00000
Mg3 Mg 0.37500 0.12500 0.87500 1.00000
Mg4 Mg 0.12500 0.87500 0.37500 1.00000
Br1 Br 0.62775 0.62470 0.38260 1.00000
Br2 Br 0.87225 0.37530 0.88260 1.00000
Br3 Br 0.37225 0.12470 0.11740 1.00000
Br4 Br 0.12775 0.87530 0.61740 1.00000
Br5 Br 0.38260 0.62775 0.62470 1.00000
Br6 Br 0.88260 0.87225 0.37530 1.00000
Br7 Br 0.11740 0.37225 0.12470 1.00000
Br8 Br 0.61740 0.12775 0.87530 1.00000
Br9 Br 0.62470 0.38260 0.62775 1.00000
Br10 Br 0.37530 0.88260 0.87225 1.00000
Br11 Br 0.12470 0.11740 0.37225 1.00000
Br12 Br 0.87530 0.61740 0.12775 1.00000
Br13 Br 0.87470 0.37775 0.36740 1.00000
Br14 Br 0.62530 0.62225 0.86740 1.00000
Br15 Br 0.37470 0.12225 0.63260 1.00000
Br16 Br 0.12530 0.87775 0.13260 1.00000
Br17 Br 0.87775 0.13260 0.12530 1.00000
Br18 Br 0.12225 0.63260 0.37470 1.00000
Br19 Br 0.62225 0.86740 0.62530 1.00000
Br20 Br 0.37775 0.36740 0.87470 1.00000
Br21 Br 0.63260 0.37470 0.12225 1.00000
Br22 Br 0.13260 0.12530 0.87775 1.00000
Br23 Br 0.36740 0.87470 0.37775 1.00000
Br24 Br 0.86740 0.62530 0.62225 1.00000
F1 F 0.83556 0.83556 0.83556 1.00000
F2 F 0.66444 0.16444 0.33556 1.00000
F3 F 0.16444 0.33556 0.66444 1.00000
F4 F 0.33556 0.66444 0.16444 1.00000
F5 F 0.08556 0.58556 0.91444 1.00000
F6 F 0.41444 0.41444 0.41444 1.00000
F7 F 0.58556 0.91444 0.08556 1.00000
F8 F 0.91444 0.08556 0.58556 1.00000
