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Cs5SbH2

Alexandria ALEX

Alex-ID: agm007275569 · Space group: Cmcm (#63)

Basic Information

Formula
Cs5SbH2
Alex-ID
agm007275569
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
733.43
ų
Cell a
7.8794
Å
Cell b
7.8794
Å
Cell c
15.7614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5SbH2
Cs
10.00 · 62.5%
Sb
2.00 · 12.5%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.2691
eV/atom
Corrected total energy
-34.0742
eV
Raw total energy
-34.0742
eV

Electronic Structure

Indirect band gap
0.8260
eV
Direct band gap
0.9345
eV
DOS at Fermi level
-0.1611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_490_spg63

Decomposition

Cs3Sb CsH

Computed at

2025-01-14 17:20:28

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: agm007275569).

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 agm007275569
data_agm007275569
_cell_length_a     7.87941
_cell_length_b     7.87941
_cell_length_c     15.76136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.45227
_cell_volume       733.42704
_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 0.04033 0.95967 0.87630 1.00000
  Cs2 Cs 0.04033 0.95967 0.62370 1.00000
  Cs3 Cs 0.65038 0.34962 0.45907 1.00000
  Cs4 Cs 0.65038 0.34962 0.04093 1.00000
  Cs5 Cs 0.21660 0.78340 0.25000 1.00000
  Cs6 Cs 0.78340 0.21660 0.75000 1.00000
  Cs7 Cs 0.34962 0.65038 0.54093 1.00000
  Cs8 Cs 0.34962 0.65038 0.95907 1.00000
  Cs9 Cs 0.95967 0.04033 0.12370 1.00000
  Cs10 Cs 0.95967 0.04033 0.37630 1.00000
  Sb1 Sb 0.50002 0.49998 0.75000 1.00000
  Sb2 Sb 0.49998 0.50002 0.25000 1.00000
  H1 H 0.15560 0.84440 0.45710 1.00000
  H2 H 0.15560 0.84440 0.04290 1.00000
  H3 H 0.84440 0.15560 0.54290 1.00000
  H4 H 0.84440 0.15560 0.95710 1.00000
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