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CsV(PbBr4)2

Alexandria ALEX

Alex-ID: agm004908862 · Space group: P-1 (#2)

Basic Information

Formula
CsV(PbBr4)2
Alex-ID
agm004908862
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
449.22
ų
Cell a
7.3376
Å
Cell b
7.5143
Å
Cell c
9.6253
Å
α angle
57.86
°
β angle
89.57
°
γ angle
88.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsV(PbBr4)2
Cs
1.00 · 8.3%
V
1.00 · 8.3%
Pb
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-1.0491
eV/atom
Corrected total energy
-43.3638
eV
Raw total energy
-43.3638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
11.0494
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_311_spg2

Decomposition

Cs3V2Br9 VBr3 PbBr2

Computed at

2023-01-06 15:08:23.396625

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: agm004908862).

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 agm004908862
data_agm004908862
_cell_length_a     7.33760
_cell_length_b     7.51429
_cell_length_c     9.62530
_cell_angle_alpha  57.85951
_cell_angle_beta   89.56620
_cell_angle_gamma  88.55833
_cell_volume       449.22270
_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 0.00000 0.00000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.54377 0.25081 0.76223 1.00000
  Pb2 Pb 0.45623 0.74919 0.23777 1.00000
  Br1 Br 0.05715 0.65957 0.27892 1.00000
  Br2 Br 0.76114 0.81990 0.92681 1.00000
  Br3 Br 0.74819 0.11493 0.12221 1.00000
  Br4 Br 0.94285 0.34043 0.72108 1.00000
  Br5 Br 0.23886 0.18010 0.07319 1.00000
  Br6 Br 0.25181 0.88507 0.87779 1.00000
  Br7 Br 0.46497 0.72001 0.55115 1.00000
  Br8 Br 0.53503 0.27999 0.44885 1.00000
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