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BaSe2

Alexandria ALEX

Alex-ID: agm005503873 · Space group: P-62m (#189)

Basic Information

Formula
BaSe2
Alex-ID
agm005503873
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
335.03
ų
Cell a
8.7269
Å
Cell b
8.7269
Å
Cell c
5.0797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSe2
Ba
3.00 · 33.3%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1587
eV/atom
Formation energy
-1.2306
eV/atom
Corrected total energy
-37.7877
eV
Raw total energy
-37.7877
eV

Electronic Structure

Indirect band gap
0.0151
eV
Direct band gap
0.0151
eV
DOS at Fermi level
5.6198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1942_spg189

Decomposition

BaSe2

Computed at

2023-03-19 15:11:40.690948

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: agm005503873).

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 agm005503873
data_agm005503873
_cell_length_a     8.72691
_cell_length_b     8.72691
_cell_length_c     5.07966
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       335.03246
_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
  Ba1 Ba 0.33333 0.66667 0.00000 1.00000
  Ba2 Ba 0.66667 0.33333 0.00000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.28120 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.28120 0.00000 1.00000
  Se3 Se 0.71880 0.71880 0.00000 1.00000
  Se4 Se 0.37835 0.00000 0.50000 1.00000
  Se5 Se 0.00000 0.37835 0.50000 1.00000
  Se6 Se 0.62165 0.62165 0.50000 1.00000
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