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Cr4OF6

Alexandria ALEX

Alex-ID: agm005286328 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Cr4OF6
Alex-ID
agm005286328
Elements
3
Sites
22
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
276.84
ų
Cell a
7.2188
Å
Cell b
7.2188
Å
Cell c
5.3124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4OF6
Cr
8.00 · 36.4%
O
2.00 · 9.1%
F
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-2.6171
eV/atom
Corrected total energy
-161.5266
eV
Raw total energy
-144.0180
eV

Electronic Structure

Indirect band gap
1.3079
eV
Direct band gap
1.3079
eV
DOS at Fermi level
-0.0013
Total magnetisation
32.0000
μB

Additional Information

Prototype ID

AB4C6_0_spg137

Decomposition

Cr2O3 Cr CrF2

Computed at

2023-05-09 06:45:09.820777

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: agm005286328).

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 agm005286328
data_agm005286328
_cell_length_a     7.21883
_cell_length_b     7.21883
_cell_length_c     5.31241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.83714
_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
  Cr1 Cr 0.24831 0.00000 0.31486 1.00000
  Cr2 Cr 0.50000 0.74831 0.81486 1.00000
  Cr3 Cr 0.50000 0.25169 0.81486 1.00000
  Cr4 Cr 0.75169 0.00000 0.31486 1.00000
  Cr5 Cr 0.74831 0.50000 0.18514 1.00000
  Cr6 Cr 0.00000 0.24831 0.68514 1.00000
  Cr7 Cr 0.00000 0.75169 0.68514 1.00000
  Cr8 Cr 0.25169 0.50000 0.18514 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
  F1 F 0.28345 0.71655 0.50000 1.00000
  F2 F 0.28345 0.28345 0.50000 1.00000
  F3 F 0.50000 0.00000 0.65050 1.00000
  F4 F 0.50000 0.00000 0.15050 1.00000
  F5 F 0.71655 0.28345 0.50000 1.00000
  F6 F 0.71655 0.71655 0.50000 1.00000
  F7 F 0.78345 0.78345 0.00000 1.00000
  F8 F 0.78345 0.21655 0.00000 1.00000
  F9 F 0.00000 0.50000 0.84950 1.00000
  F10 F 0.00000 0.50000 0.34950 1.00000
  F11 F 0.21655 0.78345 0.00000 1.00000
  F12 F 0.21655 0.21655 0.00000 1.00000
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