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Cs4V5HgBrO15

Alexandria ALEX

Alex-ID: agm010766580 · Space group: P4 (#75)

Alexandria Database API

Basic Information

Formula
Cs4V5HgBrO15
Alex-ID
agm010766580
Elements
5
Sites
26
Space group
P4 (#75)
Crystal system
tetragonal
Volume
547.74
ų
Cell a
9.3474
Å
Cell b
9.3474
Å
Cell c
6.2689
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4V5HgBrO15
Cs
4.00 · 15.4%
V
5.00 · 19.2%
Hg
1.00 · 3.8%
Br
1.00 · 3.8%
O
15.00 · 57.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2507
eV/atom
Corrected total energy
-183.8869
eV
Raw total energy
-164.9425
eV

Electronic Structure

Indirect band gap
2.1500
eV
Direct band gap
2.1537
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D5E15_0_spg75

Decomposition

Cs4V5HgBrO15

Computed at

2024-10-31 05:12:37.834935

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: agm010766580).

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 agm010766580
data_agm010766580
_cell_length_a     9.34743
_cell_length_b     9.34743
_cell_length_c     6.26888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       547.73947
_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 0.16749 0.32841 0.93691 1.00000
  Cs2 Cs 0.67159 0.16749 0.93691 1.00000
  Cs3 Cs 0.83251 0.67159 0.93691 1.00000
  Cs4 Cs 0.32841 0.83251 0.93691 1.00000
  V1 V 0.11878 0.64159 0.46141 1.00000
  V2 V 0.64159 0.88122 0.46141 1.00000
  V3 V 0.88122 0.35841 0.46141 1.00000
  V4 V 0.00000 0.00000 0.47583 1.00000
  V5 V 0.35841 0.11878 0.46141 1.00000
  Hg1 Hg 0.50000 0.50000 0.47025 1.00000
  Br1 Br 0.50000 0.50000 0.05019 1.00000
  O1 O 0.63803 0.87565 0.19572 1.00000
  O2 O 0.50000 0.00000 0.56012 1.00000
  O3 O 0.28371 0.61187 0.56949 1.00000
  O4 O 0.61187 0.71629 0.56949 1.00000
  O5 O 0.12435 0.63803 0.19572 1.00000
  O6 O 0.00000 0.00000 0.21635 1.00000
  O7 O 0.71629 0.38813 0.56949 1.00000
  O8 O 0.94646 0.18916 0.55660 1.00000
  O9 O 0.18916 0.05354 0.55660 1.00000
  O10 O 0.81084 0.94646 0.55660 1.00000
  O11 O 0.00000 0.50000 0.56012 1.00000
  O12 O 0.87565 0.36197 0.19572 1.00000
  O13 O 0.38813 0.28371 0.56949 1.00000
  O14 O 0.36197 0.12435 0.19572 1.00000
  O15 O 0.05354 0.81084 0.55660 1.00000
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