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Cs4Zn3InH12

Alexandria ALEX

Alex-ID: agm093906331 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Cs4Zn3InH12
Alex-ID
agm093906331
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
290.09
ų
Cell a
7.2230
Å
Cell b
7.2230
Å
Cell c
7.2230
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Zn3InH12
Cs
4.00 · 20.0%
Zn
3.00 · 15.0%
In
1.00 · 5.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2100
eV/atom
Formation energy
-0.0355
eV/atom
Corrected total energy
-49.6164
eV
Raw total energy
-49.6164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

CsZnH3 Cs2ZnH4 InH2

Computed at

2025-06-11 16:15:13

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: agm093906331).

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 agm093906331
data_agm093906331
_cell_length_a     7.22303
_cell_length_b     7.22303
_cell_length_c     7.22303
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       290.09206
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.25553 0.25553 0.00000 1.00000
  H2 H 0.74447 0.74447 0.00000 1.00000
  H3 H 0.00000 0.25553 0.25553 1.00000
  H4 H 0.00000 0.74447 0.74447 1.00000
  H5 H 0.25553 0.00000 0.25553 1.00000
  H6 H 0.74447 0.00000 0.74447 1.00000
  H7 H 0.75000 0.50000 0.25000 1.00000
  H8 H 0.25000 0.50000 0.75000 1.00000
  H9 H 0.50000 0.25000 0.75000 1.00000
  H10 H 0.50000 0.75000 0.25000 1.00000
  H11 H 0.25000 0.75000 0.50000 1.00000
  H12 H 0.75000 0.25000 0.50000 1.00000
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