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V2(BrF)3

Alexandria ALEX

Alex-ID: agm071200577 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
V2(BrF)3
Alex-ID
agm071200577
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
788.74
ų
Cell a
9.2394
Å
Cell b
9.2394
Å
Cell c
9.2394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2(BrF)3
V
8.00 · 25.0%
Br
12.00 · 37.5%
F
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-1.9751
eV/atom
Corrected total energy
-173.2740
eV
Raw total energy
-159.8180
eV

Electronic Structure

Indirect band gap
1.4291
eV
Direct band gap
1.4291
eV
DOS at Fermi level
-0.0006
Total magnetisation
15.9993
μB

Additional Information

Prototype ID

A2B3C3_1856_spg212

Decomposition

VF3 VBr3

Computed at

2024-08-06 16:04:30.997276

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: agm071200577).

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 agm071200577
data_agm071200577
_cell_length_a     9.23942
_cell_length_b     9.23942
_cell_length_c     9.23942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       788.74085
_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 0.33281 0.33281 0.33281 1.00000
  V2 V 0.16719 0.66719 0.83281 1.00000
  V3 V 0.66719 0.83281 0.16719 1.00000
  V4 V 0.83281 0.16719 0.66719 1.00000
  V5 V 0.58281 0.08281 0.41719 1.00000
  V6 V 0.91719 0.91719 0.91719 1.00000
  V7 V 0.08281 0.41719 0.58281 1.00000
  V8 V 0.41719 0.58281 0.08281 1.00000
  Br1 Br 0.62500 0.80793 0.44207 1.00000
  Br2 Br 0.87500 0.19207 0.94207 1.00000
  Br3 Br 0.37500 0.30793 0.05793 1.00000
  Br4 Br 0.12500 0.69207 0.55793 1.00000
  Br5 Br 0.44207 0.62500 0.80793 1.00000
  Br6 Br 0.94207 0.87500 0.19207 1.00000
  Br7 Br 0.05793 0.37500 0.30793 1.00000
  Br8 Br 0.55793 0.12500 0.69207 1.00000
  Br9 Br 0.80793 0.44207 0.62500 1.00000
  Br10 Br 0.19207 0.94207 0.87500 1.00000
  Br11 Br 0.30793 0.05793 0.37500 1.00000
  Br12 Br 0.69207 0.55793 0.12500 1.00000
  F1 F 0.62500 0.04010 0.20990 1.00000
  F2 F 0.87500 0.95990 0.70990 1.00000
  F3 F 0.37500 0.54010 0.29010 1.00000
  F4 F 0.12500 0.45990 0.79010 1.00000
  F5 F 0.20990 0.62500 0.04010 1.00000
  F6 F 0.70990 0.87500 0.95990 1.00000
  F7 F 0.29010 0.37500 0.54010 1.00000
  F8 F 0.79010 0.12500 0.45990 1.00000
  F9 F 0.04010 0.20990 0.62500 1.00000
  F10 F 0.95990 0.70990 0.87500 1.00000
  F11 F 0.54010 0.29010 0.37500 1.00000
  F12 F 0.45990 0.79010 0.12500 1.00000
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