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Be2GaAs

Alexandria ALEX

Alex-ID: agm002798960 · Space group: I-42d (#122)

Basic Information

Formula
Be2GaAs
Alex-ID
agm002798960
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
142.33
ų
Cell a
5.7893
Å
Cell b
5.7893
Å
Cell c
5.8985
Å
α angle
60.61
°
β angle
60.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2GaAs
Be
4.00 · 50.0%
As
2.00 · 25.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5398
eV/atom
Formation energy
0.3635
eV/atom
Corrected total energy
-27.3547
eV
Raw total energy
-27.3547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1150
eV
DOS at Fermi level
2.4544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

GaAs Be

Computed at

2016-03-17 04:08:14

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: agm002798960).

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 agm002798960
data_agm002798960
_cell_length_a     5.78932
_cell_length_b     5.78932
_cell_length_c     5.89854
_cell_angle_alpha  60.61066
_cell_angle_beta   60.61066
_cell_angle_gamma  90.00000
_cell_volume       142.33404
_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
  Be1 Be 0.66490 0.12500 0.25000 1.00000
  Be2 Be 0.08510 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.33510 0.75000 1.00000
  Be4 Be 0.87500 0.91490 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
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