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Cs6Sb8H

Alexandria ALEX

Alex-ID: agm072284548 · Space group: P1 (#1)

Basic Information

Formula
Cs6Sb8H
Alex-ID
agm072284548
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
689.87
ų
Cell a
7.8905
Å
Cell b
8.4849
Å
Cell c
11.2071
Å
α angle
70.82
°
β angle
82.62
°
γ angle
77.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Sb8H
Cs
6.00 · 40.0%
Sb
8.00 · 53.3%
H
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.3290
eV/atom
Corrected total energy
-46.2924
eV
Raw total energy
-46.2924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_977_spg1

Decomposition

CsSb2 SbH3 CsSb

Computed at

2024-10-06 12:48:45.897561

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: agm072284548).

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 agm072284548
data_agm072284548
_cell_length_a     7.89046
_cell_length_b     8.48486
_cell_length_c     11.20711
_cell_angle_alpha  70.82271
_cell_angle_beta   82.62125
_cell_angle_gamma  77.23023
_cell_volume       689.87393
_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 0.77722 0.23972 0.47918 1.00000
  Cs2 Cs 0.24758 0.50906 0.94770 1.00000
  Cs3 Cs 0.26097 0.11743 0.74854 1.00000
  Cs4 Cs 0.19309 0.77744 0.53336 1.00000
  Cs5 Cs 0.72754 0.48638 0.05794 1.00000
  Cs6 Cs 0.72681 0.92456 0.19246 1.00000
  Sb1 Sb 0.66801 0.22771 0.83821 1.00000
  Sb2 Sb 0.28755 0.80934 0.14032 1.00000
  Sb3 Sb 0.87763 0.47763 0.70406 1.00000
  Sb4 Sb 0.12027 0.11575 0.20251 1.00000
  Sb5 Sb 0.64016 0.78062 0.68668 1.00000
  Sb6 Sb 0.11520 0.53748 0.30956 1.00000
  Sb7 Sb 0.84562 0.90635 0.82088 1.00000
  Sb8 Sb 0.34705 0.22385 0.33305 1.00000
  H1 H 0.16530 0.86669 0.00553 1.00000
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