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Cs2LiScSb2

Alexandria ALEX

Alex-ID: agm049449042 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Cs2LiScSb2
Alex-ID
agm049449042
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
456.73
ų
Cell a
10.1207
Å
Cell b
10.1207
Å
Cell c
10.1207
Å
α angle
138.20
°
β angle
138.07
°
γ angle
60.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiScSb2
Cs
4.00 · 33.3%
Li
2.00 · 16.7%
Sc
2.00 · 16.7%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6907
eV/atom
Corrected total energy
-44.6950
eV
Raw total energy
-44.6950
eV

Electronic Structure

Indirect band gap
0.9943
eV
Direct band gap
0.9943
eV
DOS at Fermi level
-0.0127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

Cs2LiScSb2

Computed at

2024-09-26 11:53:27.880947

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: agm049449042).

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 agm049449042
data_agm049449042
_cell_length_a     10.12067
_cell_length_b     10.12067
_cell_length_c     10.12067
_cell_angle_alpha  138.19678
_cell_angle_beta   138.07477
_cell_angle_gamma  60.69517
_cell_volume       456.72898
_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
  Cs1 Cs 0.82501 0.60092 0.77591 1.00000
  Cs2 Cs 0.17499 0.39908 0.22409 1.00000
  Cs3 Cs 0.67499 0.95090 0.27591 1.00000
  Cs4 Cs 0.32501 0.04910 0.72409 1.00000
  Li1 Li 0.75000 0.00000 0.75000 1.00000
  Li2 Li 0.25000 0.00000 0.25000 1.00000
  Sc1 Sc 0.75000 0.50000 0.25000 1.00000
  Sc2 Sc 0.25000 0.50000 0.75000 1.00000
  Sb1 Sb 0.91544 0.17939 0.26396 1.00000
  Sb2 Sb 0.41544 0.65148 0.23604 1.00000
  Sb3 Sb 0.58456 0.34852 0.76396 1.00000
  Sb4 Sb 0.08456 0.82061 0.73604 1.00000
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