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Cs2SbH

Alexandria ALEX

Alex-ID: agm006645331 · Space group: Cmcm (#63)

Basic Information

Formula
Cs2SbH
Alex-ID
agm006645331
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
333.08
ų
Cell a
5.2692
Å
Cell b
5.2692
Å
Cell c
12.0064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SbH
Cs
4.00 · 50.0%
Sb
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.2918
eV/atom
Corrected total energy
-20.4842
eV
Raw total energy
-20.4842
eV

Electronic Structure

Indirect band gap
0.6258
eV
Direct band gap
0.6258
eV
DOS at Fermi level
-0.0210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Cs5Sb4 CsH2 CsH

Computed at

2024-03-16 23:27:49.288806

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: agm006645331).

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 agm006645331
data_agm006645331
_cell_length_a     5.26925
_cell_length_b     5.26925
_cell_length_c     12.00639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.33490
_cell_volume       333.08040
_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 0.24514 0.75486 0.40639 1.00000
  Cs2 Cs 0.75486 0.24514 0.59361 1.00000
  Cs3 Cs 0.75486 0.24514 0.90639 1.00000
  Cs4 Cs 0.24514 0.75486 0.09361 1.00000
  Sb1 Sb 0.78727 0.21273 0.25000 1.00000
  Sb2 Sb 0.21273 0.78727 0.75000 1.00000
  H1 H 0.55688 0.44312 0.25000 1.00000
  H2 H 0.44312 0.55688 0.75000 1.00000
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