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V2Br3F

Alexandria ALEX

Alex-ID: agm005691579 · Space group: C2/m (#12)

Basic Information

Formula
V2Br3F
Alex-ID
agm005691579
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.95
ų
Cell a
3.7393
Å
Cell b
9.2298
Å
Cell c
10.7948
Å
α angle
99.17
°
β angle
80.03
°
γ angle
78.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Br3F
V
4.00 · 33.3%
Br
6.00 · 50.0%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4064
eV/atom
Corrected total energy
-66.2299
eV
Raw total energy
-59.5019
eV

Electronic Structure

Indirect band gap
2.8210
eV
Direct band gap
2.8246
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C3_1134_spg12

Decomposition

V2Br3F

Computed at

2023-08-17 22:37:20.384156

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: agm005691579).

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 agm005691579
data_agm005691579
_cell_length_a     3.73928
_cell_length_b     9.22984
_cell_length_c     10.79483
_cell_angle_alpha  99.16727
_cell_angle_beta   80.02620
_cell_angle_gamma  78.31301
_cell_volume       351.94950
_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
  V1 V 0.88511 0.33915 0.89062 1.00000
  V2 V 0.11489 0.66085 0.10938 1.00000
  V3 V 0.62463 0.09973 0.65101 1.00000
  V4 V 0.37537 0.90027 0.34899 1.00000
  Br1 Br 0.07586 0.03640 0.81189 1.00000
  Br2 Br 0.92414 0.96360 0.18811 1.00000
  Br3 Br 0.71742 0.64074 0.92442 1.00000
  Br4 Br 0.28258 0.35926 0.07558 1.00000
  Br5 Br 0.83943 0.81944 0.50171 1.00000
  Br6 Br 0.16057 0.18056 0.49829 1.00000
  F1 F 0.45501 0.31606 0.77392 1.00000
  F2 F 0.54499 0.68394 0.22608 1.00000
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