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BeAs2Se

Alexandria ALEX

Alex-ID: agm002802425 · Space group: I-42d (#122)

Basic Information

Formula
BeAs2Se
Alex-ID
agm002802425
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
176.60
ų
Cell a
5.6201
Å
Cell b
5.6201
Å
Cell c
6.8595
Å
α angle
65.82
°
β angle
65.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeAs2Se
Be
2.00 · 25.0%
As
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5666
eV/atom
Formation energy
0.1659
eV/atom
Corrected total energy
-31.7049
eV
Raw total energy
-31.7049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
2.4225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

As BeSe

Computed at

2016-03-14 22:01:05

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: agm002802425).

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 agm002802425
data_agm002802425
_cell_length_a     5.62014
_cell_length_b     5.62014
_cell_length_c     6.85950
_cell_angle_alpha  65.81647
_cell_angle_beta   65.81647
_cell_angle_gamma  90.00000
_cell_volume       176.59858
_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 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  As1 As 0.55545 0.12500 0.25000 1.00000
  As2 As 0.19455 0.62500 0.25000 1.00000
  As3 As 0.37500 0.44455 0.75000 1.00000
  As4 As 0.87500 0.80545 0.75000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
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