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CsSb4H7

Alexandria ALEX

Alex-ID: agm007335604 · Space group: P1 (#1)

Basic Information

Formula
CsSb4H7
Alex-ID
agm007335604
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
279.85
ų
Cell a
5.4224
Å
Cell b
7.6884
Å
Cell c
7.4040
Å
α angle
70.88
°
β angle
79.72
°
γ angle
74.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSb4H7
Cs
1.00 · 8.3%
Sb
4.00 · 33.3%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2019
eV/atom
Formation energy
0.0590
eV/atom
Corrected total energy
-39.3158
eV
Raw total energy
-39.3158
eV

Electronic Structure

Indirect band gap
0.7113
eV
Direct band gap
0.8875
eV
DOS at Fermi level
-0.0859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_1054_spg1

Decomposition

CsSb2 SbH3 CsSb

Computed at

2025-01-14 17:53:58

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: agm007335604).

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 agm007335604
data_agm007335604
_cell_length_a     5.42238
_cell_length_b     7.68843
_cell_length_c     7.40403
_cell_angle_alpha  70.88392
_cell_angle_beta   79.71935
_cell_angle_gamma  74.67890
_cell_volume       279.84963
_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 0.99159 0.93370 0.89659 1.00000
  Sb1 Sb 0.69697 0.48610 0.84416 1.00000
  Sb2 Sb 0.24519 0.43265 0.44514 1.00000
  Sb3 Sb 0.67680 0.15972 0.34086 1.00000
  Sb4 Sb 0.52523 0.72343 0.37763 1.00000
  H1 H 0.91226 0.25274 0.38817 1.00000
  H2 H 0.37054 0.86589 0.16013 1.00000
  H3 H 0.27995 0.85492 0.49820 1.00000
  H4 H 0.65445 0.02822 0.58974 1.00000
  H5 H 0.52469 0.65325 0.95995 1.00000
  H6 H 0.95661 0.59444 0.79045 1.00000
  H7 H 0.16572 0.51493 0.20899 1.00000
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