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AlInH6Ir

Alexandria ALEX

Alex-ID: agm007665288 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
AlInH6Ir
Alex-ID
agm007665288
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
116.72
ų
Cell a
4.3164
Å
Cell b
4.3164
Å
Cell c
7.2372
Å
α angle
89.21
°
β angle
89.21
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlInH6Ir
Al
1.00 · 11.1%
In
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
-0.1435
eV/atom
Corrected total energy
-36.1064
eV
Raw total energy
-36.1064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_126_spg5

Decomposition

AlH6Ir In

Computed at

2024-02-08 17:54:10

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: agm007665288).

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 agm007665288
data_agm007665288
_cell_length_a     4.31636
_cell_length_b     4.31636
_cell_length_c     7.23721
_cell_angle_alpha  89.20509
_cell_angle_beta   89.20509
_cell_angle_gamma  120.00151
_cell_volume       116.72499
_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 0.18429 0.81571 0.00000 1.00000
  In1 In 0.84809 0.15191 0.50000 1.00000
  H1 H 0.16862 0.18011 0.85019 1.00000
  H2 H 0.55761 0.16631 0.14953 1.00000
  H3 H 0.15651 0.42905 0.14879 1.00000
  H4 H 0.81989 0.83138 0.14981 1.00000
  H5 H 0.83369 0.44239 0.85047 1.00000
  H6 H 0.57095 0.84349 0.85121 1.00000
  Ir1 Ir 0.85119 0.14881 0.00000 1.00000
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