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V2Cr3PbSe8

Alexandria ALEX

Alex-ID: agm011664071 · Space group: C2/m (#12)

Basic Information

Formula
V2Cr3PbSe8
Alex-ID
agm011664071
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.04
ų
Cell a
9.7494
Å
Cell b
9.7494
Å
Cell c
8.7717
Å
α angle
73.38
°
β angle
73.38
°
γ angle
20.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Cr3PbSe8
V
2.00 · 14.3%
Cr
3.00 · 21.4%
Pb
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.5360
eV/atom
Corrected total energy
-86.2446
eV
Raw total energy
-86.2446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.1202
Total magnetisation
8.8365
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

V3Se4 Cr3Se4 Cr2Se3 PbSe

Computed at

2024-04-24 16:28:49.209039

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: agm011664071).

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 agm011664071
data_agm011664071
_cell_length_a     9.74936
_cell_length_b     9.74936
_cell_length_c     8.77175
_cell_angle_alpha  73.38181
_cell_angle_beta   73.38181
_cell_angle_gamma  20.85847
_cell_volume       284.03824
_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 0.21254 0.21254 0.63417 1.00000
  V2 V 0.78746 0.78746 0.36583 1.00000
  Cr1 Cr 0.16010 0.16010 0.01498 1.00000
  Cr2 Cr 0.83990 0.83990 0.98502 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.07943 0.07943 0.83585 1.00000
  Se2 Se 0.34172 0.34172 0.49521 1.00000
  Se3 Se 0.25742 0.25742 0.16758 1.00000
  Se4 Se 0.41915 0.41915 0.81809 1.00000
  Se5 Se 0.58085 0.58085 0.18191 1.00000
  Se6 Se 0.92057 0.92057 0.16415 1.00000
  Se7 Se 0.74258 0.74258 0.83242 1.00000
  Se8 Se 0.65828 0.65828 0.50479 1.00000
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