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BePSe

Alexandria ALEX

Alex-ID: agm004304457 · Space group: Fmm2 (#42)

Basic Information

Formula
BePSe
Alex-ID
agm004304457
Elements
3
Sites
3
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
53.20
ų
Cell a
7.4072
Å
Cell b
7.2707
Å
Cell c
2.7908
Å
α angle
81.80
°
β angle
76.30
°
γ angle
21.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BePSe
P
1.00 · 33.3%
Se
1.00 · 33.3%
Be
1.00 · 33.3%

Energy & Stability

Energy above hull
0.9180
eV/atom
Formation energy
0.3837
eV/atom
Corrected total energy
-11.4756
eV
Raw total energy
-11.4756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.2968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_172_spg42

Decomposition

P BeSe

Computed at

2022-10-10 21:15:41

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: agm004304457).

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 agm004304457
data_agm004304457
_cell_length_a     7.40719
_cell_length_b     7.27070
_cell_length_c     2.79079
_cell_angle_alpha  81.80432
_cell_angle_beta   76.29991
_cell_angle_gamma  21.89577
_cell_volume       53.20418
_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
  P1 P 0.38679 0.38679 0.61321 1.00000
  Se1 Se 0.61974 0.61974 0.38026 1.00000
  Be1 Be 0.99347 0.99347 0.00653 1.00000
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