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CsMg2InF8

Alexandria ALEX

Alex-ID: agm004893979 · Space group: R-3 (#148)

Basic Information

Formula
CsMg2InF8
Alex-ID
agm004893979
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
223.32
ų
Cell a
5.4819
Å
Cell b
5.4819
Å
Cell c
9.1461
Å
α angle
72.56
°
β angle
72.56
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMg2InF8
Cs
1.00 · 8.3%
Mg
2.00 · 16.7%
In
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-3.2883
eV/atom
Corrected total energy
-57.6390
eV
Raw total energy
-57.6390
eV

Electronic Structure

Indirect band gap
3.9385
eV
Direct band gap
3.9437
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

CsMgInF6 MgF2

Computed at

2023-01-08 19:10:40.875034

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: agm004893979).

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 agm004893979
data_agm004893979
_cell_length_a     5.48185
_cell_length_b     5.48185
_cell_length_c     9.14605
_cell_angle_alpha  72.56137
_cell_angle_beta   72.56137
_cell_angle_gamma  60.00000
_cell_volume       223.31734
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.25973 0.25973 0.22080 1.00000
  Mg2 Mg 0.74027 0.74027 0.77920 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  F1 F 0.18857 0.18857 0.43429 1.00000
  F2 F 0.62763 0.25102 0.14218 1.00000
  F3 F 0.81143 0.81143 0.56571 1.00000
  F4 F 0.97918 0.62763 0.14218 1.00000
  F5 F 0.02082 0.37237 0.85782 1.00000
  F6 F 0.25102 0.97918 0.14218 1.00000
  F7 F 0.74898 0.02082 0.85782 1.00000
  F8 F 0.37237 0.74898 0.85782 1.00000
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