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Cs4SbH2

Alexandria ALEX

Alex-ID: agm006463271 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs4SbH2
Alex-ID
agm006463271
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
455.04
ų
Cell a
9.4471
Å
Cell b
9.4471
Å
Cell c
9.4471
Å
α angle
132.10
°
β angle
132.10
°
γ angle
70.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4SbH2
Cs
4.00 · 57.1%
Sb
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1252
eV/atom
Formation energy
-0.1780
eV/atom
Corrected total energy
-15.2738
eV
Raw total energy
-15.2738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4614_spg71

Decomposition

Cs2Sb CsH

Computed at

2025-01-14 17:19:44

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: agm006463271).

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 agm006463271
data_agm006463271
_cell_length_a     9.44714
_cell_length_b     9.44714
_cell_length_c     9.44714
_cell_angle_alpha  132.10063
_cell_angle_beta   132.10063
_cell_angle_gamma  70.07014
_cell_volume       455.04050
_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 0.23230 0.23230 0.00000 1.00000
  Cs2 Cs 0.76770 0.76770 0.00000 1.00000
  Cs3 Cs 0.50000 0.00000 0.50000 1.00000
  Cs4 Cs 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.47552 0.47552 0.00000 1.00000
  H2 H 0.52448 0.52448 0.00000 1.00000
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