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Al2In2H7

Alexandria ALEX

Alex-ID: agm006333334 · Space group: C2/m (#12)

Basic Information

Formula
Al2In2H7
Alex-ID
agm006333334
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.05
ų
Cell a
6.1727
Å
Cell b
6.1727
Å
Cell c
5.2876
Å
α angle
55.39
°
β angle
55.39
°
γ angle
80.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2In2H7
Al
2.00 · 18.2%
In
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3078
eV/atom
Formation energy
0.2179
eV/atom
Corrected total energy
-33.3118
eV
Raw total energy
-33.3117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_349_spg12

Decomposition

InH2 In AlH3

Computed at

2024-08-07 22:53:39.635965

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: agm006333334).

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 agm006333334
data_agm006333334
_cell_length_a     6.17274
_cell_length_b     6.17274
_cell_length_c     5.28756
_cell_angle_alpha  55.38929
_cell_angle_beta   55.38929
_cell_angle_gamma  80.10741
_cell_volume       133.04583
_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
  Al1 Al 0.32875 0.67125 0.50000 1.00000
  Al2 Al 0.67125 0.32875 0.50000 1.00000
  In1 In 0.82492 0.82492 0.53381 1.00000
  In2 In 0.17508 0.17508 0.46619 1.00000
  H1 H 0.54369 0.22750 0.35707 1.00000
  H2 H 0.77250 0.45631 0.64293 1.00000
  H3 H 0.45631 0.77250 0.64293 1.00000
  H4 H 0.22750 0.54369 0.35707 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.33588 0.33588 0.81618 1.00000
  H7 H 0.66412 0.66412 0.18382 1.00000
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