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LiSc(BiSe2)2

Alexandria ALEX

Alex-ID: agm004821990 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
LiSc(BiSe2)2
Alex-ID
agm004821990
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
210.55
ų
Cell a
3.8802
Å
Cell b
7.7292
Å
Cell c
7.1043
Å
α angle
98.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc(BiSe2)2
Li
1.00 · 12.5%
Sc
1.00 · 12.5%
Bi
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2311
eV/atom
Formation energy
-0.7295
eV/atom
Corrected total energy
-35.8053
eV
Raw total energy
-35.8053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0429
eV
DOS at Fermi level
3.9767
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

ABC2D4_414_spg10

Decomposition

LiScSe2 Bi Bi2Se3

Computed at

2022-07-17 00:52:30.194593

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: agm004821990).

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 agm004821990
data_agm004821990
_cell_length_a     3.88023
_cell_length_b     7.72923
_cell_length_c     7.10426
_cell_angle_alpha  98.80591
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.55359
_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 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.26825 0.26147 1.00000
  Se2 Se 0.50000 0.73175 0.73853 1.00000
  Se3 Se 0.00000 0.29260 0.81311 1.00000
  Se4 Se 0.00000 0.70740 0.18689 1.00000
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