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Cs2LiHoSb2

Alexandria ALEX

Alex-ID: agm060434692 · Space group: Ibam (#72)

Basic Information

Formula
Cs2LiHoSb2
Alex-ID
agm060434692
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
483.97
ų
Cell a
7.3908
Å
Cell b
7.4773
Å
Cell c
10.2030
Å
α angle
111.40
°
β angle
111.15
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiHoSb2
Cs
4.00 · 33.3%
Li
2.00 · 16.7%
Ho
2.00 · 16.7%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7009
eV/atom
Corrected total energy
-41.3113
eV
Raw total energy
-41.3113
eV

Electronic Structure

Indirect band gap
1.1471
eV
Direct band gap
1.1683
eV
DOS at Fermi level
-0.0032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

Cs2LiHoSb2

Computed at

2025-02-07 09:18:42

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: agm060434692).

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 agm060434692
data_agm060434692
_cell_length_a     7.39080
_cell_length_b     7.47729
_cell_length_c     10.20304
_cell_angle_alpha  111.40213
_cell_angle_beta   111.14845
_cell_angle_gamma  89.99137
_cell_volume       483.96539
_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 0.95555 0.17594 0.35373 1.00000
  Cs2 Cs 0.04445 0.82406 0.64627 1.00000
  Cs3 Cs 0.60264 0.32392 0.64597 1.00000
  Cs4 Cs 0.39736 0.67608 0.35403 1.00000
  Li1 Li 0.99997 0.25020 0.00005 1.00000
  Li2 Li 0.00003 0.74980 0.99995 1.00000
  Ho1 Ho 0.49993 0.24999 0.00003 1.00000
  Ho2 Ho 0.50007 0.75001 0.99997 1.00000
  Sb1 Sb 0.34291 0.08776 0.17647 1.00000
  Sb2 Sb 0.83284 0.58793 0.17674 1.00000
  Sb3 Sb 0.16716 0.41207 0.82326 1.00000
  Sb4 Sb 0.65709 0.91224 0.82353 1.00000
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