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CaMg2F6

Alexandria ALEX

Alex-ID: agm005649430 · Space group: C2/m (#12)

Basic Information

Formula
CaMg2F6
Alex-ID
agm005649430
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.30
ų
Cell a
3.8633
Å
Cell b
5.4070
Å
Cell c
6.7782
Å
α angle
70.28
°
β angle
73.44
°
γ angle
69.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg2F6
Ca
1.00 · 11.1%
Mg
2.00 · 22.2%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-3.9595
eV/atom
Corrected total energy
-49.3501
eV
Raw total energy
-49.3501
eV

Electronic Structure

Indirect band gap
6.9363
eV
Direct band gap
6.9560
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1283
μB

Additional Information

Prototype ID

AB2C6_992_spg12

Decomposition

MgF2 CaF2

Computed at

2023-07-07 03:13:58.746817

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: agm005649430).

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 agm005649430
data_agm005649430
_cell_length_a     3.86327
_cell_length_b     5.40704
_cell_length_c     6.77820
_cell_angle_alpha  70.28473
_cell_angle_beta   73.44250
_cell_angle_gamma  69.06896
_cell_volume       122.29617
_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 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.17293 0.75210 0.90204 1.00000
  Mg2 Mg 0.82707 0.24790 0.09796 1.00000
  F1 F 0.70783 0.66376 0.92058 1.00000
  F2 F 0.29217 0.33624 0.07942 1.00000
  F3 F 0.98357 0.84210 0.19076 1.00000
  F4 F 0.34852 0.68784 0.61511 1.00000
  F5 F 0.01643 0.15790 0.80924 1.00000
  F6 F 0.65148 0.31216 0.38489 1.00000
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