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V(ZnBr4)2

Alexandria ALEX

Alex-ID: agm005994366 · Space group: C2/m (#12)

Basic Information

Formula
V(ZnBr4)2
Alex-ID
agm005994366
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.66
ų
Cell a
6.2897
Å
Cell b
8.3892
Å
Cell c
8.3892
Å
α angle
56.39
°
β angle
89.62
°
γ angle
89.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(ZnBr4)2
V
1.00 · 9.1%
Zn
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.7391
eV/atom
Corrected total energy
-33.1884
eV
Raw total energy
-33.1884
eV

Electronic Structure

Indirect band gap
0.1429
eV
Direct band gap
0.2204
eV
DOS at Fermi level
3.2808
Total magnetisation
0.8874
μB

Additional Information

Prototype ID

AB2C8_331_spg12

Decomposition

VBr4 ZnBr2

Computed at

2023-10-01 19:11:37

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: agm005994366).

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 agm005994366
data_agm005994366
_cell_length_a     6.28970
_cell_length_b     8.38924
_cell_length_c     8.38924
_cell_angle_alpha  56.39143
_cell_angle_beta   89.61810
_cell_angle_gamma  89.61809
_cell_volume       368.65829
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.59762 0.83962 0.83962 1.00000
  Zn2 Zn 0.40238 0.16038 0.16038 1.00000
  Br1 Br 0.23940 0.83991 0.28619 1.00000
  Br2 Br 0.23940 0.28619 0.83991 1.00000
  Br3 Br 0.76060 0.16009 0.71381 1.00000
  Br4 Br 0.31995 0.31299 0.31299 1.00000
  Br5 Br 0.76060 0.71381 0.16009 1.00000
  Br6 Br 0.20042 0.85354 0.85354 1.00000
  Br7 Br 0.79958 0.14646 0.14646 1.00000
  Br8 Br 0.68005 0.68701 0.68701 1.00000
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