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Be5As3

Alexandria ALEX

Alex-ID: agm005519600 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Be5As3
Alex-ID
agm005519600
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
207.20
ų
Cell a
7.6221
Å
Cell b
7.6221
Å
Cell c
4.1183
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be5As3
Be
10.00 · 62.5%
As
6.00 · 37.5%

Energy & Stability

Energy above hull
0.4538
eV/atom
Formation energy
0.3166
eV/atom
Corrected total energy
-60.0936
eV
Raw total energy
-60.0936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_92_spg193

Decomposition

Be3As2 Be

Computed at

2023-07-09 07:27:19

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: agm005519600).

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 agm005519600
data_agm005519600
_cell_length_a     7.62210
_cell_length_b     7.62210
_cell_length_c     4.11829
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.20294
_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 0.33333 0.66667 0.00000 1.00000
  Be2 Be 0.66667 0.33333 0.50000 1.00000
  Be3 Be 0.66667 0.33333 0.00000 1.00000
  Be4 Be 0.33333 0.66667 0.50000 1.00000
  Be5 Be 0.16862 0.00000 0.25000 1.00000
  Be6 Be 0.83138 0.00000 0.75000 1.00000
  Be7 Be 0.00000 0.16862 0.25000 1.00000
  Be8 Be 0.83138 0.83138 0.25000 1.00000
  Be9 Be 0.16862 0.16862 0.75000 1.00000
  Be10 Be 0.00000 0.83138 0.75000 1.00000
  As1 As 0.63584 0.00000 0.25000 1.00000
  As2 As 0.36416 0.00000 0.75000 1.00000
  As3 As 0.00000 0.63584 0.25000 1.00000
  As4 As 0.36416 0.36416 0.25000 1.00000
  As5 As 0.63584 0.63584 0.75000 1.00000
  As6 As 0.00000 0.36416 0.75000 1.00000
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