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Be3As2

Alexandria ALEX

Alex-ID: agm075733985 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Be3As2
Alex-ID
agm075733985
Elements
2
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
292.68
ų
Cell a
7.2537
Å
Cell b
7.2537
Å
Cell c
8.3857
Å
α angle
54.69
°
β angle
125.31
°
γ angle
113.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3As2
Be
12.00 · 60.0%
As
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1427
eV/atom
Corrected total energy
-84.8386
eV
Raw total energy
-84.8386
eV

Electronic Structure

Indirect band gap
0.2266
eV
Direct band gap
0.3988
eV
DOS at Fermi level
0.2267
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4475_spg74

Decomposition

Be3As2

Computed at

2025-01-14 08:03:40

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: agm075733985).

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 agm075733985
data_agm075733985
_cell_length_a     7.25365
_cell_length_b     7.25365
_cell_length_c     8.38567
_cell_angle_alpha  54.69243
_cell_angle_beta   125.30757
_cell_angle_gamma  113.13591
_cell_volume       292.67998
_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 0.13822 0.13822 0.50000 1.00000
  Be2 Be 0.86179 0.86179 0.00000 1.00000
  Be3 Be 0.50003 0.00009 0.86432 1.00000
  Be4 Be 0.00009 0.50003 0.13568 1.00000
  Be5 Be 0.90368 0.09632 0.65351 1.00000
  Be6 Be 0.09632 0.90368 0.34649 1.00000
  Be7 Be 0.99991 0.49997 0.86432 1.00000
  Be8 Be 0.49997 0.99991 0.13568 1.00000
  Be9 Be 0.13821 0.13821 0.00000 1.00000
  Be10 Be 0.86178 0.86178 0.50000 1.00000
  Be11 Be 0.37009 0.62991 0.62013 1.00000
  Be12 Be 0.62991 0.37009 0.37987 1.00000
  As1 As 0.71567 0.75097 0.23234 1.00000
  As2 As 0.24903 0.28433 0.23234 1.00000
  As3 As 0.28433 0.24903 0.76766 1.00000
  As4 As 0.75097 0.71567 0.76766 1.00000
  As5 As 0.23714 0.76286 0.25260 1.00000
  As6 As 0.23719 0.76281 0.72188 1.00000
  As7 As 0.76286 0.23714 0.74740 1.00000
  As8 As 0.76281 0.23719 0.27812 1.00000
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