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Cr4OF11

Alexandria ALEX

Alex-ID: agm005245783 · Space group: P1 (#1)

Basic Information

Formula
Cr4OF11
Alex-ID
agm005245783
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
249.37
ų
Cell a
5.5332
Å
Cell b
5.5006
Å
Cell c
9.7623
Å
α angle
111.16
°
β angle
84.99
°
γ angle
115.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4OF11
Cr
4.00 · 25.0%
O
1.00 · 6.3%
F
11.00 · 68.8%

Energy & Stability

Energy above hull
0.2126
eV/atom
Formation energy
-2.7109
eV/atom
Corrected total energy
-102.4515
eV
Raw total energy
-93.6972
eV

Electronic Structure

Indirect band gap
1.2609
eV
Direct band gap
1.2619
eV
DOS at Fermi level
-0.0053
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB4C11_34_spg1

Decomposition

CrO2 CrF3 CrOF3

Computed at

2023-05-07 13:30:33.184753

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: agm005245783).

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 agm005245783
data_agm005245783
_cell_length_a     5.53320
_cell_length_b     5.50056
_cell_length_c     9.76228
_cell_angle_alpha  111.15698
_cell_angle_beta   84.98890
_cell_angle_gamma  115.46181
_cell_volume       249.36820
_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 0.74634 0.00164 0.25293 1.00000
  Cr2 Cr 0.49853 0.99946 0.49566 1.00000
  Cr3 Cr 0.24768 0.00189 0.74822 1.00000
  Cr4 Cr 0.99944 0.00452 0.00118 1.00000
  O1 O 0.49040 0.12830 0.34615 1.00000
  F1 F 0.51183 0.85834 0.65439 1.00000
  F2 F 0.37890 0.17254 0.95831 1.00000
  F3 F 0.52668 0.68574 0.32444 1.00000
  F4 F 0.97903 0.30928 0.18081 1.00000
  F5 F 0.98391 0.14715 0.84581 1.00000
  F6 F 0.11954 0.82840 0.53658 1.00000
  F7 F 0.88464 0.16464 0.46208 1.00000
  F8 F 0.01911 0.86247 0.15515 1.00000
  F9 F 0.01446 0.69736 0.82262 1.00000
  F10 F 0.48075 0.30603 0.67236 1.00000
  F11 F 0.61876 0.83223 0.04329 1.00000
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