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BeP5

Alexandria ALEX

Alex-ID: agm005484026 · Space group: Cm (#8)

Basic Information

Formula
BeP5
Alex-ID
agm005484026
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
105.80
ų
Cell a
5.8405
Å
Cell b
5.8405
Å
Cell c
7.0499
Å
α angle
77.68
°
β angle
77.68
°
γ angle
26.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeP5
Be
1.00 · 16.7%
P
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4805
eV/atom
Formation energy
0.3176
eV/atom
Corrected total energy
-28.8701
eV
Raw total energy
-28.8701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4634
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_405_spg8

Decomposition

BeP2 P

Computed at

2023-03-19 05:45:58.190738

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: agm005484026).

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 agm005484026
data_agm005484026
_cell_length_a     5.84048
_cell_length_b     5.84048
_cell_length_c     7.04987
_cell_angle_alpha  77.67959
_cell_angle_beta   77.67959
_cell_angle_gamma  26.80439
_cell_volume       105.80207
_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 0.88499 0.88499 0.04015 1.00000
  P1 P 0.65608 0.65608 0.74308 1.00000
  P2 P 0.39995 0.39995 0.30338 1.00000
  P3 P 0.45999 0.45999 0.77424 1.00000
  P4 P 0.07299 0.07299 0.26508 1.00000
  P5 P 0.69266 0.69266 0.04073 1.00000
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