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Cs5VBr8

Alexandria ALEX

Alex-ID: agm006118053 · Space group: I-4 (#82)

Basic Information

Formula
Cs5VBr8
Alex-ID
agm006118053
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
730.33
ų
Cell a
9.9245
Å
Cell b
9.9245
Å
Cell c
9.9245
Å
α angle
97.94
°
β angle
115.53
°
γ angle
115.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5VBr8
Cs
5.00 · 35.7%
V
1.00 · 7.1%
Br
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-1.4558
eV/atom
Corrected total energy
-47.1646
eV
Raw total energy
-47.1646
eV

Electronic Structure

Indirect band gap
0.8435
eV
Direct band gap
0.8544
eV
DOS at Fermi level
-0.2474
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB5C8_68_spg82

Decomposition

Cs3V2Br9 CsBr

Computed at

2023-08-11 09:01:03.407618

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: agm006118053).

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 agm006118053
data_agm006118053
_cell_length_a     9.92447
_cell_length_b     9.92447
_cell_length_c     9.92447
_cell_angle_alpha  97.93822
_cell_angle_beta   115.52770
_cell_angle_gamma  115.52770
_cell_volume       730.32585
_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 0.57910 0.59362 0.76012 1.00000
  Cs2 Cs 0.16650 0.98549 0.40638 1.00000
  Cs3 Cs 0.42090 0.18102 0.01451 1.00000
  Cs4 Cs 0.00000 0.50000 0.50000 1.00000
  Cs5 Cs 0.83350 0.23988 0.81898 1.00000
  V1 V 0.50000 0.75000 0.25000 1.00000
  Br1 Br 0.31654 0.46272 0.16703 1.00000
  Br2 Br 0.70431 0.85383 0.53728 1.00000
  Br3 Br 0.82797 0.50712 0.10362 1.00000
  Br4 Br 0.59650 0.32085 0.49288 1.00000
  Br5 Br 0.40350 0.89638 0.72435 1.00000
  Br6 Br 0.29569 0.83297 0.14951 1.00000
  Br7 Br 0.68346 0.85049 0.14617 1.00000
  Br8 Br 0.17203 0.27565 0.67915 1.00000
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