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Be3As2

Alexandria ALEX

Alex-ID: agm005505595 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula
Be3As2
Alex-ID
agm005505595
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
144.01
ų
Cell a
12.0781
Å
Cell b
10.7592
Å
Cell c
5.7440
Å
α angle
88.67
°
β angle
62.94
°
γ angle
28.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3As2
Be
6.00 · 60.0%
As
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4731
eV/atom
Formation energy
0.3267
eV/atom
Corrected total energy
-37.6886
eV
Raw total energy
-37.6886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
0.9928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_246_spg43

Decomposition

Be3As2

Computed at

2023-03-19 17:15:34.121285

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: agm005505595).

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 agm005505595
data_agm005505595
_cell_length_a     12.07806
_cell_length_b     10.75919
_cell_length_c     5.74400
_cell_angle_alpha  88.66754
_cell_angle_beta   62.94415
_cell_angle_gamma  28.38831
_cell_volume       144.00756
_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 0.38376 0.76677 0.42239 1.00000
  Be2 Be 0.42708 0.42239 0.76677 1.00000
  Be3 Be 0.48323 0.86624 0.82292 1.00000
  Be4 Be 0.82761 0.82292 0.86624 1.00000
  Be5 Be 0.88801 0.11199 0.11199 1.00000
  Be6 Be 0.13801 0.36199 0.36199 1.00000
  As1 As 0.92340 0.22886 0.46999 1.00000
  As2 As 0.37775 0.46999 0.22886 1.00000
  As3 As 0.02114 0.32660 0.87225 1.00000
  As4 As 0.78001 0.87225 0.32660 1.00000
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