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Cs2LiHoI6

Alexandria ALEX

Alex-ID: agm004932632 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2LiHoI6
Alex-ID
agm004932632
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
893.90
ų
Cell a
8.5248
Å
Cell b
8.5248
Å
Cell c
15.0320
Å
α angle
73.53
°
β angle
73.53
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiHoI6
Cs
4.00 · 20.0%
Li
2.00 · 10.0%
Ho
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-1.4406
eV/atom
Corrected total energy
-63.8242
eV
Raw total energy
-63.8242
eV

Electronic Structure

Indirect band gap
3.1779
eV
Direct band gap
3.1779
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Cs2LiHoI6

Computed at

2022-07-26 16:42:41.278448

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: agm004932632).

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 agm004932632
data_agm004932632
_cell_length_a     8.52479
_cell_length_b     8.52479
_cell_length_c     15.03200
_cell_angle_alpha  73.52753
_cell_angle_beta   73.52753
_cell_angle_gamma  60.00000
_cell_volume       893.90340
_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 0.87807 0.87807 0.36580 1.00000
  Cs2 Cs 0.12193 0.12193 0.63420 1.00000
  Cs3 Cs 0.70821 0.70821 0.87536 1.00000
  Cs4 Cs 0.29179 0.29179 0.12464 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.58480 0.58480 0.24561 1.00000
  Ho2 Ho 0.41520 0.41520 0.75439 1.00000
  I1 I 0.87003 0.37890 0.37218 1.00000
  I2 I 0.37890 0.87003 0.37218 1.00000
  I3 I 0.37890 0.37890 0.37218 1.00000
  I4 I 0.12997 0.62110 0.62782 1.00000
  I5 I 0.62110 0.12997 0.62782 1.00000
  I6 I 0.62110 0.62110 0.62782 1.00000
  I7 I 0.70881 0.20703 0.87714 1.00000
  I8 I 0.20703 0.70881 0.87714 1.00000
  I9 I 0.20703 0.20703 0.87714 1.00000
  I10 I 0.29119 0.79297 0.12286 1.00000
  I11 I 0.79297 0.29119 0.12286 1.00000
  I12 I 0.79297 0.79297 0.12286 1.00000
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