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BeH7Se2

Alexandria ALEX

Alex-ID: agm006198230 · Space group: P1 (#1)

Basic Information

Formula
BeH7Se2
Alex-ID
agm006198230
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.89
ų
Cell a
6.2829
Å
Cell b
9.0096
Å
Cell c
9.2035
Å
α angle
50.33
°
β angle
125.91
°
γ angle
160.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeH7Se2
H
7.00 · 70.0%
Se
2.00 · 20.0%
Be
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1995
eV/atom
Formation energy
0.0010
eV/atom
Corrected total energy
-33.3756
eV
Raw total energy
-33.3756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1261_spg1

Decomposition

BeHSe H3Se H2

Computed at

2023-10-20 00:04:51

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: agm006198230).

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 agm006198230
data_agm006198230
_cell_length_a     6.28289
_cell_length_b     9.00962
_cell_length_c     9.20355
_cell_angle_alpha  50.33325
_cell_angle_beta   125.90698
_cell_angle_gamma  160.61098
_cell_volume       132.88581
_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
  H1 H 0.61306 0.41281 0.14607 1.00000
  H2 H 0.34368 0.22590 0.79218 1.00000
  H3 H 0.35739 0.29536 0.07541 1.00000
  H4 H 0.91623 0.29006 0.02144 1.00000
  H5 H 0.49068 0.78283 0.48419 1.00000
  H6 H 0.82505 0.28838 0.24804 1.00000
  H7 H 0.12183 0.98987 0.83351 1.00000
  Se1 Se 0.66487 0.13198 0.71460 1.00000
  Se2 Se 0.03836 0.23323 0.33174 1.00000
  Be1 Be 0.86125 0.40697 0.82098 1.00000
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