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BeAs2

Alexandria ALEX

Alex-ID: agm005459263 · Space group: C2/m (#12)

Basic Information

Formula
BeAs2
Alex-ID
agm005459263
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.20
ų
Cell a
6.1621
Å
Cell b
6.1621
Å
Cell c
7.4817
Å
α angle
67.30
°
β angle
67.30
°
γ angle
25.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAs2
Be
2.00 · 33.3%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3425
eV/atom
Formation energy
0.2612
eV/atom
Corrected total energy
-24.4833
eV
Raw total energy
-24.4833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0661
eV
DOS at Fermi level
1.6788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2806_spg12

Decomposition

Be3As2 As

Computed at

2023-03-18 07:29:10.781316

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: agm005459263).

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 agm005459263
data_agm005459263
_cell_length_a     6.16213
_cell_length_b     6.16213
_cell_length_c     7.48174
_cell_angle_alpha  67.29574
_cell_angle_beta   67.29574
_cell_angle_gamma  25.22374
_cell_volume       111.19632
_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 0.76700 0.76700 0.13104 1.00000
  Be2 Be 0.23300 0.23300 0.86896 1.00000
  As1 As 0.42264 0.42264 0.90433 1.00000
  As2 As 0.17592 0.17592 0.42952 1.00000
  As3 As 0.82408 0.82408 0.57048 1.00000
  As4 As 0.57736 0.57736 0.09567 1.00000
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