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Cs2Sb2H5

Alexandria ALEX

Alex-ID: agm006699747 · Space group: Cm (#8)

Basic Information

Formula
Cs2Sb2H5
Alex-ID
agm006699747
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
202.83
ų
Cell a
6.1128
Å
Cell b
6.7702
Å
Cell c
7.9279
Å
α angle
54.18
°
β angle
49.69
°
γ angle
68.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sb2H5
Cs
2.00 · 22.2%
Sb
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
-0.0464
eV/atom
Corrected total energy
-26.5741
eV
Raw total energy
-26.5741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_637_spg69

Decomposition

CsH10 SbH3 CsSb

Computed at

2025-01-14 17:33:21

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: agm006699747).

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 agm006699747
data_agm006699747
_cell_length_a     6.11278
_cell_length_b     6.77022
_cell_length_c     7.92787
_cell_angle_alpha  54.17816
_cell_angle_beta   49.68749
_cell_angle_gamma  68.34833
_cell_volume       202.83148
_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 0.49900 0.49121 0.17267 1.00000
  Cs2 Cs 0.49936 0.49110 0.67049 1.00000
  Sb1 Sb 0.06251 0.96209 0.90429 1.00000
  Sb2 Sb 0.94125 0.02236 0.43517 1.00000
  H1 H 0.00458 0.54142 0.14337 1.00000
  H2 H 0.00551 0.30288 0.76254 1.00000
  H3 H 0.98401 0.69814 0.57620 1.00000
  H4 H 0.31526 0.04761 0.23631 1.00000
  H5 H 0.68852 0.94320 0.09897 1.00000
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