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Cs4SbH

Alexandria ALEX

Alex-ID: agm007355276 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs4SbH
Alex-ID
agm007355276
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
782.37
ų
Cell a
11.9520
Å
Cell b
10.1142
Å
Cell c
10.0276
Å
α angle
72.79
°
β angle
53.94
°
γ angle
53.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4SbH
Cs
8.00 · 66.7%
Sb
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.2692
eV/atom
Corrected total energy
-24.8055
eV
Raw total energy
-24.8055
eV

Electronic Structure

Indirect band gap
0.1715
eV
Direct band gap
0.1715
eV
DOS at Fermi level
3.2604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_19_spg141

Decomposition

Cs3Sb CsH

Computed at

2024-05-09 22:17:09.859253

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: agm007355276).

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 agm007355276
data_agm007355276
_cell_length_a     11.95203
_cell_length_b     10.11424
_cell_length_c     10.02764
_cell_angle_alpha  72.79475
_cell_angle_beta   53.93681
_cell_angle_gamma  53.26844
_cell_volume       782.37118
_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 0.44328 0.22713 0.87379 1.00000
  Cs2 Cs 0.45580 0.87379 0.22713 1.00000
  Cs3 Cs 0.02287 0.80672 0.79420 1.00000
  Cs4 Cs 0.37621 0.79420 0.80672 1.00000
  Cs5 Cs 0.80672 0.02287 0.37621 1.00000
  Cs6 Cs 0.22713 0.44328 0.45580 1.00000
  Cs7 Cs 0.79420 0.37621 0.02287 1.00000
  Cs8 Cs 0.87379 0.45580 0.44328 1.00000
  Sb1 Sb 0.75000 0.75000 0.75000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  H1 H 0.25000 0.25000 0.25000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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