Navigation

HEAS Data Platform · Materials Science Database

Cr4OF11

Alexandria ALEX

Alex-ID: agm005280096 · Space group: P1 (#1)

Basic Information

Formula
Cr4OF11
Alex-ID
agm005280096
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
198.38
ų
Cell a
5.0615
Å
Cell b
5.3185
Å
Cell c
8.8858
Å
α angle
71.61
°
β angle
105.83
°
γ angle
117.88
°

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
0.0397
eV/atom
Formation energy
-2.8837
eV/atom
Corrected total energy
-105.2173
eV
Raw total energy
-96.4630
eV

Electronic Structure

Indirect band gap
0.9814
eV
Direct band gap
0.9901
eV
DOS at Fermi level
-0.0700
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB4C11_3_spg1

Decomposition

CrO2 CrF3 CrOF3

Computed at

2023-05-07 11:01:03.461917

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: agm005280096).

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 agm005280096
data_agm005280096
_cell_length_a     5.06150
_cell_length_b     5.31852
_cell_length_c     8.88585
_cell_angle_alpha  71.60626
_cell_angle_beta   105.82942
_cell_angle_gamma  117.88280
_cell_volume       198.38412
_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 0.74088 0.25807 0.25620 1.00000
  Cr2 Cr 0.50584 0.49431 0.49196 1.00000
  Cr3 Cr 0.25261 0.74765 0.74878 1.00000
  Cr4 Cr 0.99918 0.00096 0.00167 1.00000
  O1 O 0.55986 0.43819 0.31172 1.00000
  F1 F 0.43861 0.56181 0.68211 1.00000
  F2 F 0.43453 0.18216 0.06737 1.00000
  F3 F 0.50521 0.87517 0.37771 1.00000
  F4 F 0.99287 0.62395 0.12725 1.00000
  F5 F 0.06547 0.93570 0.81414 1.00000
  F6 F 0.06555 0.31502 0.43808 1.00000
  F7 F 0.93739 0.68422 0.56195 1.00000
  F8 F 0.93206 0.06872 0.18778 1.00000
  F9 F 0.00534 0.37605 0.87507 1.00000
  F10 F 0.50020 0.12329 0.62294 1.00000
  F11 F 0.56440 0.81473 0.93528 1.00000
Get direct link