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Cs3SbH

Alexandria ALEX

Alex-ID: agm007622792 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs3SbH
Alex-ID
agm007622792
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
535.28
ų
Cell a
10.8857
Å
Cell b
4.4318
Å
Cell c
11.1633
Å
α angle
90.00
°
β angle
96.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3SbH
Cs
6.00 · 60.0%
Sb
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-0.1887
eV/atom
Corrected total energy
-21.7500
eV
Raw total energy
-21.7500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
12.1625
Total magnetisation
0.5543
μB

Additional Information

Prototype ID

ABC3_4775_spg12

Decomposition

Cs2Sb CsH

Computed at

2025-01-14 18:01:52

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: agm007622792).

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 agm007622792
data_agm007622792
_cell_length_a     10.88572
_cell_length_b     4.43179
_cell_length_c     11.16328
_cell_angle_alpha  90.00000
_cell_angle_beta   96.32157
_cell_angle_gamma  90.00000
_cell_volume       535.27853
_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 0.68020 0.25000 0.06498 1.00000
  Cs2 Cs 0.37333 0.25000 0.60456 1.00000
  Cs3 Cs 0.31980 0.75000 0.93502 1.00000
  Cs4 Cs 0.62667 0.75000 0.39544 1.00000
  Cs5 Cs 0.08592 0.75000 0.26273 1.00000
  Cs6 Cs 0.91408 0.25000 0.73727 1.00000
  Sb1 Sb 0.63476 0.75000 0.75978 1.00000
  Sb2 Sb 0.36524 0.25000 0.24022 1.00000
  H1 H 0.81532 0.75000 0.22170 1.00000
  H2 H 0.18468 0.25000 0.77830 1.00000
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