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Li2ScBiSe4

Alexandria ALEX

Alex-ID: agm040294727 · Space group: Imma (#74)

Basic Information

Formula
Li2ScBiSe4
Alex-ID
agm040294727
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
365.89
ų
Cell a
8.0413
Å
Cell b
8.0413
Å
Cell c
8.0413
Å
α angle
121.00
°
β angle
119.61
°
γ angle
89.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ScBiSe4
Li
4.00 · 25.0%
Sc
2.00 · 12.5%
Bi
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-1.1397
eV/atom
Corrected total energy
-74.2407
eV
Raw total energy
-74.2407
eV

Electronic Structure

Indirect band gap
1.3786
eV
Direct band gap
1.4304
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

LiBiSe2 LiScSe2

Computed at

2024-10-28 13:09:16

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: agm040294727).

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 agm040294727
data_agm040294727
_cell_length_a     8.04131
_cell_length_b     8.04131
_cell_length_c     8.04131
_cell_angle_alpha  121.00382
_cell_angle_beta   119.60719
_cell_angle_gamma  89.47595
_cell_volume       365.89242
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Li4 Li 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.74293 0.75447 0.98846 1.00000
  Se2 Se 0.26601 0.75447 0.51154 1.00000
  Se3 Se 0.73399 0.24553 0.48846 1.00000
  Se4 Se 0.25707 0.24553 0.01154 1.00000
  Se5 Se 0.25796 0.24239 0.48443 1.00000
  Se6 Se 0.25796 0.77353 0.01557 1.00000
  Se7 Se 0.74204 0.22647 0.98443 1.00000
  Se8 Se 0.74204 0.75761 0.51557 1.00000
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