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Cs3(InH2)2

Alexandria ALEX

Alex-ID: agm005649566 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(InH2)2
Alex-ID
agm005649566
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
562.72
ų
Cell a
11.4251
Å
Cell b
7.1257
Å
Cell c
8.1999
Å
α angle
115.75
°
β angle
71.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(InH2)2
Cs
6.00 · 33.3%
In
4.00 · 22.2%
H
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.1574
eV/atom
Corrected total energy
-44.9680
eV
Raw total energy
-44.9680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
4.8339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_988_spg15

Decomposition

CsInH CsInH2 CsH

Computed at

2023-06-27 05:01:46.197827

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: agm005649566).

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 agm005649566
data_agm005649566
_cell_length_a     11.42514
_cell_length_b     7.12568
_cell_length_c     8.19990
_cell_angle_alpha  115.75334
_cell_angle_beta   71.50249
_cell_angle_gamma  90.00001
_cell_volume       562.72424
_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 0.15593 0.66293 0.71176 1.00000
  Cs2 Cs 0.34407 0.95117 0.28824 1.00000
  Cs3 Cs 0.84407 0.33707 0.28824 1.00000
  Cs4 Cs 0.65593 0.04883 0.71176 1.00000
  Cs5 Cs 0.75000 0.72238 0.00000 1.00000
  Cs6 Cs 0.25000 0.27762 1.00000 1.00000
  In1 In 0.50652 0.45486 0.30082 1.00000
  In2 In 0.99348 0.15404 0.69918 1.00000
  In3 In 0.49348 0.54514 0.69918 1.00000
  In4 In 0.00652 0.84596 0.30082 1.00000
  H1 H 0.41325 0.83279 0.84875 1.00000
  H2 H 0.08675 0.98404 0.15125 1.00000
  H3 H 0.58675 0.16721 0.15125 1.00000
  H4 H 0.91325 0.01596 0.84875 1.00000
  H5 H 0.84487 0.93126 0.31504 1.00000
  H6 H 0.65513 0.61621 0.68496 1.00000
  H7 H 0.15513 0.06874 0.68496 1.00000
  H8 H 0.34487 0.38379 0.31504 1.00000
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