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Cr6O5F7

Alexandria ALEX

Alex-ID: agm009302597 · Space group: P1 (#1)

Basic Information

Formula
Cr6O5F7
Alex-ID
agm009302597
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.26
ų
Cell a
5.6284
Å
Cell b
5.6219
Å
Cell c
7.3160
Å
α angle
73.46
°
β angle
73.14
°
γ angle
73.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6O5F7
Cr
6.00 · 33.3%
O
5.00 · 27.8%
F
7.00 · 38.9%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-2.5788
eV/atom
Corrected total energy
-138.8935
eV
Raw total energy
-123.3041
eV

Electronic Structure

Indirect band gap
0.6430
eV
Direct band gap
0.6945
eV
DOS at Fermi level
-0.2106
Total magnetisation
19.0000
μB

Additional Information

Prototype ID

A5B6C7_27_spg1

Decomposition

CrF3 Cr2O3 CrF2

Computed at

2024-05-15 03:21:43.227730

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: agm009302597).

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 agm009302597
data_agm009302597
_cell_length_a     5.62841
_cell_length_b     5.62188
_cell_length_c     7.31598
_cell_angle_alpha  73.45942
_cell_angle_beta   73.14492
_cell_angle_gamma  73.57316
_cell_volume       207.26068
_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 0.69222 0.67588 0.84391 1.00000
  Cr2 Cr 0.31138 0.36621 0.66687 1.00000
  Cr3 Cr 0.67833 0.62142 0.31892 1.00000
  Cr4 Cr 0.31636 0.33121 0.16628 1.00000
  Cr5 Cr 0.99840 0.99868 0.49657 1.00000
  Cr6 Cr 0.00544 0.00406 0.00376 1.00000
  O1 O 0.02665 0.65699 0.67253 1.00000
  O2 O 0.24547 0.23362 0.95239 1.00000
  O3 O 0.75967 0.77612 0.04522 1.00000
  O4 O 0.42864 0.42403 0.37259 1.00000
  O5 O 0.97161 0.34095 0.32723 1.00000
  F1 F 0.35507 0.95951 0.33136 1.00000
  F2 F 0.88335 0.87336 0.32333 1.00000
  F3 F 0.56786 0.57249 0.63293 1.00000
  F4 F 0.10726 0.12108 0.67936 1.00000
  F5 F 0.64313 0.03754 0.66946 1.00000
  F6 F 0.31629 0.68623 0.00036 1.00000
  F7 F 0.69286 0.32059 0.99692 1.00000
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