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BaLiYSe3

Alexandria ALEX

Alex-ID: agm020109504 · Space group: Cmcm (#63)

Basic Information

Formula
BaLiYSe3
Alex-ID
agm020109504
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
325.25
ų
Cell a
7.3802
Å
Cell b
7.3802
Å
Cell c
10.7698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLiYSe3
Ba
2.00 · 16.7%
Li
2.00 · 16.7%
Y
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8339
eV/atom
Corrected total energy
-63.5496
eV
Raw total energy
-63.5496
eV

Electronic Structure

Indirect band gap
1.4901
eV
Direct band gap
1.6475
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

BaLiYSe3

Computed at

2024-12-31 10:36:50

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: agm020109504).

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 agm020109504
data_agm020109504
_cell_length_a     7.38017
_cell_length_b     7.38017
_cell_length_c     10.76981
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.32561
_cell_volume       325.25292
_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 0.75249 0.24751 0.25000 1.00000
  Ba2 Ba 0.24751 0.75249 0.75000 1.00000
  Li1 Li 0.02716 0.97284 0.25000 1.00000
  Li2 Li 0.97284 0.02716 0.75000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.86790 0.13210 0.94010 1.00000
  Se2 Se 0.13210 0.86790 0.05990 1.00000
  Se3 Se 0.13210 0.86790 0.44010 1.00000
  Se4 Se 0.86790 0.13210 0.55990 1.00000
  Se5 Se 0.42990 0.57010 0.25000 1.00000
  Se6 Se 0.57010 0.42990 0.75000 1.00000
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