Navigation

HEAS Data Platform · Materials Science Database

Ba(Ga2As)2

Alexandria ALEX

Alex-ID: agm096500669 · Space group: P1 (#1)

Basic Information

Formula
Ba(Ga2As)2
Alex-ID
agm096500669
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
172.84
ų
Cell a
4.5629
Å
Cell b
5.6129
Å
Cell c
7.3649
Å
α angle
106.50
°
β angle
76.06
°
γ angle
103.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ga2As)2
Ba
1.00 · 14.3%
Ga
4.00 · 57.1%
As
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-0.3332
eV/atom
Corrected total energy
-25.6715
eV
Raw total energy
-25.6715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1252
eV
DOS at Fermi level
1.5655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6188_spg160

Decomposition

Ba(GaAs)2 BaGa4 GaAs

Computed at

2025-04-10 18:58:08

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: agm096500669).

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 agm096500669
data_agm096500669
_cell_length_a     4.56288
_cell_length_b     5.61285
_cell_length_c     7.36495
_cell_angle_alpha  106.50401
_cell_angle_beta   76.05565
_cell_angle_gamma  103.33334
_cell_volume       172.83570
_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 0.41066 0.77303 0.06634 1.00000
  Ga1 Ga 0.67702 0.26458 0.73048 1.00000
  Ga2 Ga 0.98749 0.27296 0.27578 1.00000
  Ga3 Ga 0.04965 0.69821 0.64733 1.00000
  Ga4 Ga 0.47872 0.45254 0.43347 1.00000
  As1 As 0.08145 0.14131 0.90308 1.00000
  As2 As 0.81501 0.89738 0.44353 1.00000
Get direct link