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CaCr2F12

Alexandria ALEX

Alex-ID: agm005275036 · Space group: P-1 (#2)

Basic Information

Formula
CaCr2F12
Alex-ID
agm005275036
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
231.27
ų
Cell a
5.3382
Å
Cell b
5.2977
Å
Cell c
9.5336
Å
α angle
94.95
°
β angle
87.88
°
γ angle
120.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCr2F12
Ca
1.00 · 6.7%
Cr
2.00 · 13.3%
F
12.00 · 80.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-2.7386
eV/atom
Corrected total energy
-79.3748
eV
Raw total energy
-75.3487
eV

Electronic Structure

Indirect band gap
1.3206
eV
Direct band gap
1.3382
eV
DOS at Fermi level
-0.0014
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C12_62_spg2

Decomposition

CaCr2F12

Computed at

2024-10-20 00:22:18

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: agm005275036).

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 agm005275036
data_agm005275036
_cell_length_a     5.33817
_cell_length_b     5.29772
_cell_length_c     9.53365
_cell_angle_alpha  94.95204
_cell_angle_beta   87.87821
_cell_angle_gamma  120.56747
_cell_volume       231.27109
_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 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.83531 0.13244 0.73654 1.00000
  Cr2 Cr 0.16469 0.86756 0.26346 1.00000
  F1 F 0.10148 0.08664 0.64645 1.00000
  F2 F 0.42796 0.82873 0.14273 1.00000
  F3 F 0.55646 0.85121 0.62937 1.00000
  F4 F 0.87245 0.58111 0.14077 1.00000
  F5 F 0.85229 0.40826 0.64282 1.00000
  F6 F 0.19627 0.13580 0.13918 1.00000
  F7 F 0.44354 0.14879 0.37063 1.00000
  F8 F 0.12755 0.41889 0.85923 1.00000
  F9 F 0.89852 0.91336 0.35355 1.00000
  F10 F 0.57204 0.17127 0.85727 1.00000
  F11 F 0.14771 0.59174 0.35718 1.00000
  F12 F 0.80373 0.86420 0.86082 1.00000
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