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CsVBr5

Alexandria ALEX

Alex-ID: agm005753252 · Space group: Imm2 (#44)

Basic Information

Formula
CsVBr5
Alex-ID
agm005753252
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
335.09
ų
Cell a
8.0026
Å
Cell b
7.8395
Å
Cell c
7.8395
Å
α angle
56.77
°
β angle
59.31
°
γ angle
59.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsVBr5
Cs
1.00 · 14.3%
V
1.00 · 14.3%
Br
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-1.0262
eV/atom
Corrected total energy
-25.5228
eV
Raw total energy
-25.5228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
6.4909
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC5_372_spg44

Decomposition

Cs2VBr6 VBr4

Computed at

2023-07-15 08:11:27.386962

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: agm005753252).

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 agm005753252
data_agm005753252
_cell_length_a     8.00257
_cell_length_b     7.83949
_cell_length_c     7.83949
_cell_angle_alpha  56.77187
_cell_angle_beta   59.30948
_cell_angle_gamma  59.30946
_cell_volume       335.09097
_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
  Cs1 Cs 1.00000 0.74027 0.25973 1.00000
  V1 V 0.50000 0.46132 0.53868 1.00000
  Br1 Br 0.71953 0.24976 0.31118 1.00000
  Br2 Br 0.50000 0.78176 0.21824 1.00000
  Br3 Br 0.28047 0.68883 0.75024 1.00000
  Br4 Br 0.75736 0.30438 0.69562 1.00000
  Br5 Br 0.24264 0.30438 0.69562 1.00000
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