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MgCr2F12

Alexandria ALEX

Alex-ID: agm005264426 · Space group: P-1 (#2)

Basic Information

Formula
MgCr2F12
Alex-ID
agm005264426
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.01
ų
Cell a
5.0697
Å
Cell b
5.0041
Å
Cell c
10.2217
Å
α angle
102.76
°
β angle
104.39
°
γ angle
119.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCr2F12
Mg
1.00 · 6.7%
Cr
2.00 · 13.3%
F
12.00 · 80.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-2.6388
eV/atom
Corrected total energy
-77.4701
eV
Raw total energy
-73.4441
eV

Electronic Structure

Indirect band gap
1.1906
eV
Direct band gap
1.2184
eV
DOS at Fermi level
-0.0030
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C12_62_spg2

Decomposition

MgCrF6 CrF6

Computed at

2023-05-07 01:21:20.844095

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: agm005264426).

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 agm005264426
data_agm005264426
_cell_length_a     5.06972
_cell_length_b     5.00408
_cell_length_c     10.22166
_cell_angle_alpha  102.76302
_cell_angle_beta   104.38533
_cell_angle_gamma  119.38252
_cell_volume       200.00791
_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 0.50000 0.50000 1.00000
  Cr1 Cr 0.41724 0.59606 0.24492 1.00000
  Cr2 Cr 0.58276 0.40394 0.75508 1.00000
  F1 F 0.05577 0.55683 0.14915 1.00000
  F2 F 0.19589 0.33288 0.62923 1.00000
  F3 F 0.70363 0.80364 0.85589 1.00000
  F4 F 0.59173 0.02648 0.37580 1.00000
  F5 F 0.39571 0.23382 0.86565 1.00000
  F6 F 0.22436 0.44285 0.37116 1.00000
  F7 F 0.29637 0.19636 0.14411 1.00000
  F8 F 0.40827 0.97352 0.62420 1.00000
  F9 F 0.94423 0.44317 0.85085 1.00000
  F10 F 0.80411 0.66712 0.37077 1.00000
  F11 F 0.60429 0.76618 0.13435 1.00000
  F12 F 0.77564 0.55715 0.62884 1.00000
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