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BeP

Alexandria ALEX

Alex-ID: agm005484028 · Space group: Imm2 (#44)

Basic Information

Formula
BeP
Alex-ID
agm005484028
Elements
2
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
82.53
ų
Cell a
5.2023
Å
Cell b
5.2023
Å
Cell c
6.2150
Å
α angle
53.31
°
β angle
53.31
°
γ angle
39.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeP
Be
3.00 · 50.0%
P
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3181
eV/atom
Formation energy
0.0437
eV/atom
Corrected total energy
-27.1462
eV
Raw total energy
-27.1462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3361_spg44

Decomposition

Be3P2 BeP2

Computed at

2023-03-19 05:43:30.618285

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: agm005484028).

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 agm005484028
data_agm005484028
_cell_length_a     5.20230
_cell_length_b     5.20230
_cell_length_c     6.21503
_cell_angle_alpha  53.30579
_cell_angle_beta   53.30579
_cell_angle_gamma  39.41806
_cell_volume       82.53176
_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 0.00281 0.00281 0.01999 1.00000
  Be2 Be 0.69465 0.69465 0.59328 1.00000
  Be3 Be 0.38341 0.38341 0.64028 1.00000
  P1 P 0.36965 0.36965 0.30737 1.00000
  P2 P 0.02077 0.02077 0.65578 1.00000
  P3 P 0.69536 0.69536 0.94997 1.00000
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