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Cs2SbH7

Alexandria ALEX

Alex-ID: agm006205193 · Space group: R-3m (#166)

Basic Information

Formula
Cs2SbH7
Alex-ID
agm006205193
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.57
ų
Cell a
5.9339
Å
Cell b
5.9357
Å
Cell c
9.6722
Å
α angle
107.04
°
β angle
72.80
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SbH7
Cs
2.00 · 20.0%
H
7.00 · 70.0%
Sb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2949
eV/atom
Formation energy
0.1007
eV/atom
Corrected total energy
-27.5060
eV
Raw total energy
-27.5060
eV

Electronic Structure

Indirect band gap
0.4113
eV
Direct band gap
0.6414
eV
DOS at Fermi level
0.4507
Total magnetisation
0.0526
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

CsH10 CsH3 CsSb

Computed at

2023-12-04 15:31:34

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: agm006205193).

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 agm006205193
data_agm006205193
_cell_length_a     5.93390
_cell_length_b     5.93575
_cell_length_c     9.67216
_cell_angle_alpha  107.03972
_cell_angle_beta   72.80301
_cell_angle_gamma  119.95936
_cell_volume       277.57371
_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 0.37589 0.95481 0.78380 1.00000
  Cs2 Cs 0.57065 0.75729 0.20975 1.00000
  H1 H 0.08216 0.68462 0.10966 1.00000
  H2 H 0.86432 0.02740 0.88394 1.00000
  H3 H 0.30252 0.46532 0.88362 1.00000
  H4 H 0.08174 0.24707 0.11142 1.00000
  H5 H 0.47330 0.85327 0.49692 1.00000
  H6 H 0.64389 0.24665 0.11001 1.00000
  H7 H 0.86469 0.46495 0.88223 1.00000
  Sb1 Sb 0.97322 0.35600 0.99680 1.00000
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