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Be2As

Alexandria ALEX

Alex-ID: agm005459261 · Space group: Cm (#8)

Basic Information

Formula
Be2As
Alex-ID
agm005459261
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
79.16
ų
Cell a
3.9037
Å
Cell b
3.9037
Å
Cell c
6.4357
Å
α angle
83.57
°
β angle
83.57
°
γ angle
54.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2As
Be
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3150
eV/atom
Formation energy
0.1930
eV/atom
Corrected total energy
-23.0456
eV
Raw total energy
-23.0456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1783
eV
DOS at Fermi level
1.5433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2859_spg8

Decomposition

Be3As2 Be

Computed at

2023-03-18 06:52:04.959812

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: agm005459261).

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 agm005459261
data_agm005459261
_cell_length_a     3.90367
_cell_length_b     3.90367
_cell_length_c     6.43573
_cell_angle_alpha  83.56624
_cell_angle_beta   83.56624
_cell_angle_gamma  54.45477
_cell_volume       79.16057
_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 0.63925 0.63925 0.61805 1.00000
  Be2 Be 0.52570 0.52570 0.24017 1.00000
  Be3 Be 0.95436 0.95436 0.66763 1.00000
  Be4 Be 0.40537 0.40537 0.88614 1.00000
  As1 As 0.08364 0.08364 0.00071 1.00000
  As2 As 0.22502 0.22502 0.42062 1.00000
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