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BaGa2As

Alexandria ALEX

Alex-ID: agm002065293 · Space group: Pm (#6)

Basic Information

Formula
BaGa2As
Alex-ID
agm002065293
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
207.58
ų
Cell a
4.9111
Å
Cell b
4.7323
Å
Cell c
9.2290
Å
α angle
90.00
°
β angle
104.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGa2As
Ba
2.00 · 25.0%
Ga
4.00 · 50.0%
As
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
-0.5334
eV/atom
Corrected total energy
-29.5294
eV
Raw total energy
-29.5294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
2.8469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

Ba3GaAs3 Ba(GaAs)2 BaGa4

Computed at

2021-11-08 18:15:41.351537

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: agm002065293).

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 agm002065293
data_agm002065293
_cell_length_a     4.91106
_cell_length_b     4.73235
_cell_length_c     9.22899
_cell_angle_alpha  90.00000
_cell_angle_beta   104.58161
_cell_angle_gamma  90.00000
_cell_volume       207.58078
_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 0.43300 0.00000 0.19419 1.00000
  Ba2 Ba 0.63210 0.50000 0.61573 1.00000
  Ga1 Ga 0.28749 0.50000 0.90964 1.00000
  Ga2 Ga 0.24014 0.00000 0.76950 1.00000
  Ga3 Ga 0.99471 0.00000 0.48069 1.00000
  Ga4 Ga 0.85741 0.50000 0.04808 1.00000
  As1 As 0.80185 0.00000 0.91240 1.00000
  As2 As 0.03525 0.50000 0.33831 1.00000
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