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V3PbBr8

Alexandria ALEX

Alex-ID: agm017182715 · Space group: R-3m (#166)

Basic Information

Formula
V3PbBr8
Alex-ID
agm017182715
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.99
ų
Cell a
8.4435
Å
Cell b
8.4435
Å
Cell c
8.4435
Å
α angle
54.89
°
β angle
54.89
°
γ angle
54.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3PbBr8
V
3.00 · 25.0%
Pb
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.8152
eV/atom
Corrected total energy
-54.2298
eV
Raw total energy
-54.2298
eV

Electronic Structure

Indirect band gap
0.8056
eV
Direct band gap
0.9831
eV
DOS at Fermi level
-0.1058
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB3C8_22_spg166

Decomposition

V7Br16 PbBr2 V

Computed at

2024-09-13 12:58:16.062548

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: agm017182715).

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 agm017182715
data_agm017182715
_cell_length_a     8.44346
_cell_length_b     8.44346
_cell_length_c     8.44346
_cell_angle_alpha  54.88774
_cell_angle_beta   54.88774
_cell_angle_gamma  54.88774
_cell_volume       374.99117
_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
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.73339 0.73339 0.73339 1.00000
  Br2 Br 0.26661 0.26661 0.26661 1.00000
  Br3 Br 0.27311 0.76180 0.76180 1.00000
  Br4 Br 0.76180 0.27311 0.76180 1.00000
  Br5 Br 0.76180 0.76180 0.27311 1.00000
  Br6 Br 0.23820 0.23820 0.72689 1.00000
  Br7 Br 0.23820 0.72689 0.23820 1.00000
  Br8 Br 0.72689 0.23820 0.23820 1.00000
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