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CsAl2InH6

Alexandria ALEX

Alex-ID: agm008024251 · Space group: C2/c (#15)

Basic Information

Formula
CsAl2InH6
Alex-ID
agm008024251
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
330.02
ų
Cell a
8.7671
Å
Cell b
8.7671
Å
Cell c
4.6238
Å
α angle
86.04
°
β angle
86.04
°
γ angle
110.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAl2InH6
Cs
2.00 · 10.0%
Al
4.00 · 20.0%
In
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-0.0687
eV/atom
Corrected total energy
-62.4852
eV
Raw total energy
-62.4852
eV

Electronic Structure

Indirect band gap
0.3183
eV
Direct band gap
0.6533
eV
DOS at Fermi level
1.2194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1819_spg15

Decomposition

AlH3 CsAlH4 In Al

Computed at

2024-08-14 03:37:29.883757

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: agm008024251).

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 agm008024251
data_agm008024251
_cell_length_a     8.76708
_cell_length_b     8.76708
_cell_length_c     4.62385
_cell_angle_alpha  86.04015
_cell_angle_beta   86.04015
_cell_angle_gamma  110.68567
_cell_volume       330.02413
_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 0.81557 0.18443 0.25000 1.00000
  Cs2 Cs 0.18443 0.81557 0.75000 1.00000
  Al1 Al 0.21899 0.34766 0.75193 1.00000
  Al2 Al 0.65234 0.78101 0.74807 1.00000
  Al3 Al 0.78101 0.65234 0.24807 1.00000
  Al4 Al 0.34766 0.21899 0.25193 1.00000
  In1 In 0.42571 0.57429 0.25000 1.00000
  In2 In 0.57429 0.42571 0.75000 1.00000
  H1 H 0.32495 0.03206 0.18183 1.00000
  H2 H 0.96794 0.67505 0.31817 1.00000
  H3 H 0.67505 0.96794 0.81817 1.00000
  H4 H 0.03206 0.32495 0.68183 1.00000
  H5 H 0.21868 0.16799 0.58000 1.00000
  H6 H 0.83201 0.78132 0.92000 1.00000
  H7 H 0.78132 0.83201 0.42000 1.00000
  H8 H 0.16799 0.21868 0.08000 1.00000
  H9 H 0.51828 0.25047 0.46203 1.00000
  H10 H 0.74953 0.48172 0.03797 1.00000
  H11 H 0.48172 0.74953 0.53797 1.00000
  H12 H 0.25047 0.51828 0.96203 1.00000
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