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GaB2As

Alexandria ALEX

Alex-ID: agm002076141 · Space group: P1 (#1)

Basic Information

Formula
GaB2As
Alex-ID
agm002076141
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
120.33
ų
Cell a
3.3132
Å
Cell b
4.3993
Å
Cell c
9.0976
Å
α angle
76.42
°
β angle
88.79
°
γ angle
69.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaB2As
As
2.00 · 25.0%
B
4.00 · 50.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4676
eV/atom
Formation energy
0.2497
eV/atom
Corrected total energy
-40.0702
eV
Raw total energy
-40.0702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1112
eV
DOS at Fermi level
1.5873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3238_spg1

Decomposition

B6As Ga GaAs

Computed at

2021-09-25 22:20:16

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: agm002076141).

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 agm002076141
data_agm002076141
_cell_length_a     3.31322
_cell_length_b     4.39927
_cell_length_c     9.09759
_cell_angle_alpha  76.42442
_cell_angle_beta   88.78576
_cell_angle_gamma  69.33628
_cell_volume       120.32971
_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 0.72999 0.06549 0.30839 1.00000
  As2 As 0.21537 0.11791 0.09893 1.00000
  B1 B 0.27688 0.37058 0.60532 1.00000
  B2 B 0.51393 0.42435 0.43249 1.00000
  B3 B 0.94535 0.57339 0.43227 1.00000
  B4 B 0.74524 0.43868 0.60460 1.00000
  Ga1 Ga 0.38486 0.83174 0.73265 1.00000
  Ga2 Ga 0.92708 0.74963 0.96316 1.00000
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