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BaLiGaAs2

Alexandria ALEX

Alex-ID: agm020787337 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaLiGaAs2
Alex-ID
agm020787337
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.40
ų
Cell a
6.8083
Å
Cell b
6.8083
Å
Cell c
9.4489
Å
α angle
81.78
°
β angle
98.22
°
γ angle
143.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiGaAs2
Ba
2.00 · 20.0%
Li
2.00 · 20.0%
Ga
2.00 · 20.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.7562
eV/atom
Corrected total energy
-39.8922
eV
Raw total energy
-39.8922
eV

Electronic Structure

Indirect band gap
0.0573
eV
Direct band gap
0.0573
eV
DOS at Fermi level
0.3235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_6_spg12

Decomposition

BaLiGaAs2

Computed at

2024-12-31 10:25:57

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: agm020787337).

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 agm020787337
data_agm020787337
_cell_length_a     6.80829
_cell_length_b     6.80829
_cell_length_c     9.44887
_cell_angle_alpha  81.77599
_cell_angle_beta   98.22401
_cell_angle_gamma  143.02730
_cell_volume       260.40406
_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 0.34506 0.65494 0.81907 1.00000
  Ba2 Ba 0.65494 0.34506 0.18093 1.00000
  Li1 Li 0.67190 0.32810 0.56374 1.00000
  Li2 Li 0.32810 0.67190 0.43626 1.00000
  Ga1 Ga 0.06084 0.93916 0.67475 1.00000
  Ga2 Ga 0.93916 0.06084 0.32525 1.00000
  As1 As 0.37751 0.62249 0.17743 1.00000
  As2 As 0.62249 0.37751 0.82257 1.00000
  As3 As 0.12710 0.87290 0.42934 1.00000
  As4 As 0.87290 0.12710 0.57066 1.00000
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