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V2BrCl3

Alexandria ALEX

Alex-ID: agm005691643 · Space group: C2/m (#12)

Basic Information

Formula
V2BrCl3
Alex-ID
agm005691643
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.83
ų
Cell a
3.6968
Å
Cell b
8.4490
Å
Cell c
10.2089
Å
α angle
89.53
°
β angle
79.57
°
γ angle
77.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2BrCl3
V
4.00 · 33.3%
Br
2.00 · 16.7%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.3420
eV/atom
Corrected total energy
-63.4478
eV
Raw total energy
-63.4478
eV

Electronic Structure

Indirect band gap
1.1192
eV
Direct band gap
1.1422
eV
DOS at Fermi level
-0.0536
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C3_993_spg12

Decomposition

V7Br16 V7Cl16 V

Computed at

2023-08-17 07:11:23.722573

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: agm005691643).

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 agm005691643
data_agm005691643
_cell_length_a     3.69675
_cell_length_b     8.44903
_cell_length_c     10.20886
_cell_angle_alpha  89.53314
_cell_angle_beta   79.56873
_cell_angle_gamma  77.36333
_cell_volume       305.83228
_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 0.87242 0.38170 0.87347 1.00000
  V2 V 0.12758 0.61830 0.12653 1.00000
  V3 V 0.62531 0.12953 0.61985 1.00000
  V4 V 0.37469 0.87047 0.38015 1.00000
  Br1 Br 0.43271 0.43950 0.69509 1.00000
  Br2 Br 0.56729 0.56050 0.30491 1.00000
  Cl1 Cl 0.05978 0.09580 0.78464 1.00000
  Cl2 Cl 0.94022 0.90420 0.21536 1.00000
  Cl3 Cl 0.68377 0.66670 0.96576 1.00000
  Cl4 Cl 0.31623 0.33330 0.03424 1.00000
  Cl5 Cl 0.80812 0.83858 0.54517 1.00000
  Cl6 Cl 0.19188 0.16142 0.45483 1.00000
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