Navigation

HEAS Data Platform · Materials Science Database

Cs6HoSb8

Alexandria ALEX

Alex-ID: agm072833293 · Space group: P-1 (#2)

Basic Information

Formula
Cs6HoSb8
Alex-ID
agm072833293
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
729.49
ų
Cell a
9.9257
Å
Cell b
10.0900
Å
Cell c
8.0101
Å
α angle
67.41
°
β angle
80.21
°
γ angle
84.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6HoSb8
Cs
6.00 · 40.0%
Ho
1.00 · 6.7%
Sb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-0.4314
eV/atom
Corrected total energy
-49.1667
eV
Raw total energy
-49.1667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_572_spg2

Decomposition

CsSb2 HoSb CsSb

Computed at

2024-10-07 08:43:30.721810

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: agm072833293).

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 agm072833293
data_agm072833293
_cell_length_a     9.92569
_cell_length_b     10.08999
_cell_length_c     8.01014
_cell_angle_alpha  67.40778
_cell_angle_beta   80.21445
_cell_angle_gamma  84.54057
_cell_volume       729.48788
_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 0.01842 0.80439 0.88860 1.00000
  Cs2 Cs 0.41336 0.05560 0.24149 1.00000
  Cs3 Cs 0.63077 0.45348 0.28417 1.00000
  Cs4 Cs 0.98158 0.19561 0.11140 1.00000
  Cs5 Cs 0.58664 0.94440 0.75851 1.00000
  Cs6 Cs 0.36923 0.54652 0.71583 1.00000
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.31506 0.70714 0.17372 1.00000
  Sb2 Sb 0.68494 0.29286 0.82628 1.00000
  Sb3 Sb 0.80379 0.77012 0.36963 1.00000
  Sb4 Sb 0.10248 0.80515 0.39605 1.00000
  Sb5 Sb 0.23716 0.41989 0.24153 1.00000
  Sb6 Sb 0.19621 0.22988 0.63037 1.00000
  Sb7 Sb 0.89752 0.19485 0.60395 1.00000
  Sb8 Sb 0.76284 0.58011 0.75847 1.00000
Get direct link