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V3BW

Alexandria ALEX

Alex-ID: agm003729720 · Space group: Pnma (#62)

Basic Information

Formula
V3BW
Alex-ID
agm003729720
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
257.40
ų
Cell a
4.7245
Å
Cell b
8.1074
Å
Cell c
6.7200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3BW
V
12.00 · 60.0%
B
4.00 · 20.0%
W
4.00 · 20.0%

Energy & Stability

Energy above hull
0.4550
eV/atom
Formation energy
0.0549
eV/atom
Corrected total energy
-186.8468
eV
Raw total energy
-186.8468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
12.9137
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_5144_spg62

Decomposition

V3W2 V3B2

Computed at

2022-04-15 11:40:58.379304

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: agm003729720).

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 agm003729720
data_agm003729720
_cell_length_a     4.72447
_cell_length_b     8.10744
_cell_length_c     6.72000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.39853
_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 0.81162 0.17838 0.93638 1.00000
  V2 V 0.68838 0.67838 0.43638 1.00000
  V3 V 0.68838 0.67838 0.06362 1.00000
  V4 V 0.18838 0.82162 0.43638 1.00000
  V5 V 0.18838 0.82162 0.06362 1.00000
  V6 V 0.31162 0.32162 0.56362 1.00000
  V7 V 0.31162 0.32162 0.93638 1.00000
  V8 V 0.81162 0.17838 0.56362 1.00000
  V9 V 0.22487 0.03353 0.75000 1.00000
  V10 V 0.27513 0.53353 0.25000 1.00000
  V11 V 0.77513 0.96647 0.25000 1.00000
  V12 V 0.72487 0.46647 0.75000 1.00000
  B1 B 0.00000 0.50000 0.00000 1.00000
  B2 B 0.50000 0.00000 0.50000 1.00000
  B3 B 0.50000 0.00000 0.00000 1.00000
  B4 B 0.00000 0.50000 0.50000 1.00000
  W1 W 0.20336 0.64121 0.75000 1.00000
  W2 W 0.29664 0.14121 0.25000 1.00000
  W3 W 0.79664 0.35879 0.25000 1.00000
  W4 W 0.70336 0.85879 0.75000 1.00000
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