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Ba(VAs2)2

Alexandria ALEX

Alex-ID: agm096501245 · Space group: Pm (#6)

Basic Information

Formula
Ba(VAs2)2
Alex-ID
agm096501245
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
165.06
ų
Cell a
3.5729
Å
Cell b
6.2069
Å
Cell c
7.5422
Å
α angle
80.70
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(VAs2)2
Ba
1.00 · 14.3%
V
2.00 · 28.6%
As
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
-0.4094
eV/atom
Corrected total energy
-41.6238
eV
Raw total energy
-41.6238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
4.3644
Total magnetisation
0.8806
μB

Additional Information

Prototype ID

AB2C4_32_spg6

Decomposition

VAs2 VAs Ba3As4

Computed at

2025-04-11 14:07:57

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: agm096501245).

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 agm096501245
data_agm096501245
_cell_length_a     3.57289
_cell_length_b     6.20694
_cell_length_c     7.54224
_cell_angle_alpha  80.69940
_cell_angle_beta   90.01061
_cell_angle_gamma  90.00961
_cell_volume       165.06332
_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
  Ba1 Ba 0.00021 0.13282 0.47288 1.00000
  V1 V 0.99988 0.91055 0.96468 1.00000
  V2 V 0.50004 0.54207 0.04966 1.00000
  As1 As 0.49980 0.80873 0.76263 1.00000
  As2 As 0.99994 0.33279 0.88753 1.00000
  As3 As 0.00012 0.64606 0.25340 1.00000
  As4 As 0.50001 0.12698 0.10921 1.00000
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