Navigation

HEAS Data Platform · Materials Science Database

V4Bi3

Alexandria ALEX

Alex-ID: agm005221148 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
V4Bi3
Alex-ID
agm005221148
Elements
2
Sites
28
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
598.58
ų
Cell a
7.2516
Å
Cell b
7.2516
Å
Cell c
20.3363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Bi3
V
16.00 · 57.1%
Bi
12.00 · 42.9%

Energy & Stability

Energy above hull
0.2733
eV/atom
Formation energy
0.2733
eV/atom
Corrected total energy
-184.8154
eV
Raw total energy
-184.8154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
17.1723
Total magnetisation
14.1872
μB

Additional Information

Prototype ID

A3B4_134_spg63

Decomposition

Bi V

Computed at

2023-05-12 11:39:14.562191

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: agm005221148).

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 agm005221148
data_agm005221148
_cell_length_a     7.25165
_cell_length_b     7.25165
_cell_length_c     20.33633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.96314
_cell_volume       598.57951
_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 0.00000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.10181 0.89819 0.25000 1.00000
  V4 V 0.89819 0.10181 0.75000 1.00000
  V5 V 0.70455 0.29545 0.67060 1.00000
  V6 V 0.29545 0.70455 0.32940 1.00000
  V7 V 0.29545 0.70455 0.17060 1.00000
  V8 V 0.70455 0.29545 0.82940 1.00000
  V9 V 0.53680 0.46320 0.59538 1.00000
  V10 V 0.46320 0.53680 0.40462 1.00000
  V11 V 0.46320 0.53680 0.09538 1.00000
  V12 V 0.53680 0.46320 0.90462 1.00000
  V13 V 0.60203 0.39797 0.48480 1.00000
  V14 V 0.39797 0.60203 0.51520 1.00000
  V15 V 0.39797 0.60203 0.98480 1.00000
  V16 V 0.60203 0.39797 0.01520 1.00000
  Bi1 Bi 0.46472 0.53528 0.25000 1.00000
  Bi2 Bi 0.53528 0.46472 0.75000 1.00000
  Bi3 Bi 0.73513 0.26487 0.25000 1.00000
  Bi4 Bi 0.26487 0.73513 0.75000 1.00000
  Bi5 Bi 0.89602 0.10398 0.61562 1.00000
  Bi6 Bi 0.10398 0.89602 0.38438 1.00000
  Bi7 Bi 0.10398 0.89602 0.11562 1.00000
  Bi8 Bi 0.89602 0.10398 0.88438 1.00000
  Bi9 Bi 0.81780 0.18220 0.42696 1.00000
  Bi10 Bi 0.18220 0.81780 0.57304 1.00000
  Bi11 Bi 0.18220 0.81780 0.92696 1.00000
  Bi12 Bi 0.81780 0.18220 0.07304 1.00000
Get direct link