Navigation

HEAS Data Platform · Materials Science Database

Be8As2P3

Alexandria ALEX

Alex-ID: agm005605898 · Space group: C2/m (#12)

Basic Information

Formula
Be8As2P3
Alex-ID
agm005605898
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.58
ų
Cell a
5.8748
Å
Cell b
6.8475
Å
Cell c
6.2729
Å
α angle
56.92
°
β angle
75.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be8As2P3
Be
8.00 · 61.5%
As
2.00 · 15.4%
P
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2384
eV/atom
Formation energy
0.0416
eV/atom
Corrected total energy
-54.7975
eV
Raw total energy
-54.7975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_297_spg12

Decomposition

Be3P2 Be Be3As2

Computed at

2023-06-15 13:29:49.570632

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: agm005605898).

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 agm005605898
data_agm005605898
_cell_length_a     5.87480
_cell_length_b     6.84750
_cell_length_c     6.27292
_cell_angle_alpha  56.92074
_cell_angle_beta   75.34696
_cell_angle_gamma  89.99999
_cell_volume       201.57813
_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 0.27094 0.48390 0.03219 1.00000
  Be2 Be 0.72906 0.51610 0.96781 1.00000
  Be3 Be 0.28901 0.88476 0.23048 1.00000
  Be4 Be 0.71099 0.11524 0.76952 1.00000
  Be5 Be 0.23458 0.87303 0.80259 1.00000
  Be6 Be 0.23458 0.32438 0.80259 1.00000
  Be7 Be 0.76542 0.67562 0.19741 1.00000
  Be8 Be 0.76542 0.12697 0.19741 1.00000
  As1 As 0.10148 0.66688 0.66623 1.00000
  As2 As 0.89852 0.33312 0.33377 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.24134 1.00000 1.00000
  P3 P 0.50000 0.75866 0.00000 1.00000
Get direct link