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Cs4V5ZnBrO15

Alexandria ALEX

Alex-ID: agm010765299 · Space group: P4 (#75)

Alexandria Database API

Basic Information

Formula
Cs4V5ZnBrO15
Alex-ID
agm010765299
Elements
5
Sites
26
Space group
P4 (#75)
Crystal system
tetragonal
Volume
526.53
ų
Cell a
9.1278
Å
Cell b
9.1278
Å
Cell c
6.3196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4V5ZnBrO15
Cs
4.00 · 15.4%
V
5.00 · 19.2%
Zn
1.00 · 3.8%
Br
1.00 · 3.8%
O
15.00 · 57.7%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-2.3284
eV/atom
Corrected total energy
-186.8811
eV
Raw total energy
-167.9368
eV

Electronic Structure

Indirect band gap
2.1878
eV
Direct band gap
2.1898
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2002
μB

Additional Information

Prototype ID

ABC4D5E15_0_spg75

Decomposition

Cs2V2ZnO7 Cs2ZnBr4 Cs3V5O14 V2Zn2O7

Computed at

2024-10-01 00:44:06.816191

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: agm010765299).

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 agm010765299
data_agm010765299
_cell_length_a     9.12781
_cell_length_b     9.12781
_cell_length_c     6.31956
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       526.52608
_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 0.66714 0.82881 0.93107 1.00000
  Cs2 Cs 0.17119 0.66714 0.93107 1.00000
  Cs3 Cs 0.33286 0.17119 0.93107 1.00000
  Cs4 Cs 0.82881 0.33286 0.93107 1.00000
  V1 V 0.62962 0.13731 0.45940 1.00000
  V2 V 0.13731 0.37038 0.45940 1.00000
  V3 V 0.37038 0.86269 0.45940 1.00000
  V4 V 0.50000 0.50000 0.48077 1.00000
  V5 V 0.86269 0.62962 0.45940 1.00000
  Zn1 Zn 0.00000 0.00000 0.48012 1.00000
  Br1 Br 0.00000 0.00000 0.08963 1.00000
  O1 O 0.13707 0.37185 0.19580 1.00000
  O2 O 0.00000 0.50000 0.55906 1.00000
  O3 O 0.79842 0.09415 0.55743 1.00000
  O4 O 0.09415 0.20158 0.55743 1.00000
  O5 O 0.62815 0.13707 0.19580 1.00000
  O6 O 0.50000 0.50000 0.22344 1.00000
  O7 O 0.20158 0.90585 0.55743 1.00000
  O8 O 0.42578 0.68712 0.56167 1.00000
  O9 O 0.68712 0.57422 0.56167 1.00000
  O10 O 0.31288 0.42578 0.56167 1.00000
  O11 O 0.50000 0.00000 0.55906 1.00000
  O12 O 0.37185 0.86293 0.19580 1.00000
  O13 O 0.90585 0.79842 0.55743 1.00000
  O14 O 0.86293 0.62815 0.19580 1.00000
  O15 O 0.57422 0.31288 0.56167 1.00000
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