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Ba3Se5

Alexandria ALEX

Alex-ID: agm005496419 · Space group: Cmmm (#65)

Basic Information

Formula
Ba3Se5
Alex-ID
agm005496419
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
245.21
ų
Cell a
6.5725
Å
Cell b
6.5725
Å
Cell c
5.9231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Se5
Ba
3.00 · 37.5%
Se
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2386
eV/atom
Formation energy
-1.3155
eV/atom
Corrected total energy
-33.7455
eV
Raw total energy
-33.7455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
2.4381
Total magnetisation
0.3807
μB

Additional Information

Prototype ID

A3B5_196_spg65

Decomposition

BaSe2 BaSe

Computed at

2023-03-19 04:00:38.386906

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: agm005496419).

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 agm005496419
data_agm005496419
_cell_length_a     6.57245
_cell_length_b     6.57245
_cell_length_c     5.92314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.59277
_cell_volume       245.20851
_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 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.79948 0.20052 0.50000 1.00000
  Ba3 Ba 0.20052 0.79948 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.33575 0.33575 0.50000 1.00000
  Se5 Se 0.66425 0.66425 0.50000 1.00000
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