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V3Bi2As

Alexandria ALEX

Alex-ID: agm012415359 · Space group: Cc (#9)

Basic Information

Formula
V3Bi2As
Alex-ID
agm012415359
Elements
3
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
234.85
ų
Cell a
6.8487
Å
Cell b
6.8487
Å
Cell c
6.8416
Å
α angle
83.78
°
β angle
83.78
°
γ angle
130.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Bi2As
V
6.00 · 50.0%
Bi
4.00 · 33.3%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.5254
eV/atom
Formation energy
0.2242
eV/atom
Corrected total energy
-76.8443
eV
Raw total energy
-76.8443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.1715
Total magnetisation
2.9675
μB

Additional Information

Prototype ID

AB2C3_1179_spg15

Decomposition

V3As Bi

Computed at

2024-06-02 01:43:07.942357

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: agm012415359).

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 agm012415359
data_agm012415359
_cell_length_a     6.84867
_cell_length_b     6.84867
_cell_length_c     6.84159
_cell_angle_alpha  83.78399
_cell_angle_beta   83.78399
_cell_angle_gamma  130.72492
_cell_volume       234.84754
_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 0.91014 0.56519 0.94708 1.00000
  V2 V 0.56519 0.91014 0.44708 1.00000
  V3 V 0.25405 0.20932 0.95904 1.00000
  V4 V 0.83855 0.16303 0.07595 1.00000
  V5 V 0.20932 0.25405 0.45904 1.00000
  V6 V 0.16303 0.83855 0.57595 1.00000
  Bi1 Bi 0.62752 0.25229 0.68614 1.00000
  Bi2 Bi 0.76660 0.84228 0.79926 1.00000
  Bi3 Bi 0.25229 0.62752 0.18614 1.00000
  Bi4 Bi 0.84228 0.76660 0.29926 1.00000
  As1 As 0.20080 0.49500 0.73199 1.00000
  As2 As 0.49500 0.20080 0.23199 1.00000
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