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MgSb2F12

Alexandria ALEX

Alex-ID: agm005276535 · Space group: P-4m2 (#115)

Basic Information

Formula
MgSb2F12
Alex-ID
agm005276535
Elements
3
Sites
15
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
254.97
ų
Cell a
6.0190
Å
Cell b
6.0190
Å
Cell c
7.0380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSb2F12
Mg
1.00 · 6.7%
Sb
2.00 · 13.3%
F
12.00 · 80.0%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
-2.7522
eV/atom
Corrected total energy
-68.1687
eV
Raw total energy
-68.1687
eV

Electronic Structure

Indirect band gap
4.2075
eV
Direct band gap
4.3336
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1295
μB

Additional Information

Prototype ID

AB2C12_9_spg115

Decomposition

SbF5 MgF2

Computed at

2023-05-06 21:40:45.394875

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: agm005276535).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005276535
data_agm005276535
_cell_length_a     6.01896
_cell_length_b     6.01896
_cell_length_c     7.03802
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.97218
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.21829 1.00000
  Sb2 Sb 0.50000 0.00000 0.78171 1.00000
  F1 F 0.25207 0.20536 0.80094 1.00000
  F2 F 0.74793 0.79464 0.80094 1.00000
  F3 F 0.20536 0.74793 0.19906 1.00000
  F4 F 0.79464 0.25207 0.19906 1.00000
  F5 F 0.00000 0.50000 0.48541 1.00000
  F6 F 0.50000 0.00000 0.51459 1.00000
  F7 F 0.00000 0.50000 0.94881 1.00000
  F8 F 0.50000 0.00000 0.05119 1.00000
  F9 F 0.20536 0.25207 0.19906 1.00000
  F10 F 0.79464 0.74793 0.19906 1.00000
  F11 F 0.25207 0.79464 0.80094 1.00000
  F12 F 0.74793 0.20536 0.80094 1.00000
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