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BaAs2

Alexandria ALEX

Alex-ID: agm003201231 · Space group: I4_1/amd (#141)

Basic Information

Formula
BaAs2
Alex-ID
agm003201231
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
176.70
ų
Cell a
8.6175
Å
Cell b
8.6175
Å
Cell c
8.6175
Å
α angle
148.24
°
β angle
148.24
°
γ angle
45.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAs2
As
4.00 · 66.7%
Ba
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.7643
eV/atom
Corrected total energy
-27.0292
eV
Raw total energy
-27.0292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
2.2719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Ba3As4 BaAs3

Computed at

2021-12-02 22:21:21.478405

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: agm003201231).

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 agm003201231
data_agm003201231
_cell_length_a     8.61749
_cell_length_b     8.61749
_cell_length_c     8.61749
_cell_angle_alpha  148.24222
_cell_angle_beta   148.24222
_cell_angle_gamma  45.52789
_cell_volume       176.69759
_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
  As1 As 0.58151 0.58151 0.00000 1.00000
  As2 As 0.66849 0.16849 0.50000 1.00000
  As3 As 0.41849 0.41849 0.00000 1.00000
  As4 As 0.83151 0.33151 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
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