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Ac2InH8

Alexandria ALEX

Alex-ID: agm095938511 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2InH8
Alex-ID
agm095938511
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.35
ų
Cell a
9.2302
Å
Cell b
9.2302
Å
Cell c
3.8421
Å
α angle
78.10
°
β angle
101.90
°
γ angle
155.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2InH8
Ac
2.00 · 18.2%
In
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-0.3537
eV/atom
Corrected total energy
-40.7952
eV
Raw total energy
-40.7952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_498_spg12

Decomposition

InH2 AcH3

Computed at

2025-05-27 07:32:55

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: agm095938511).

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 agm095938511
data_agm095938511
_cell_length_a     9.23016
_cell_length_b     9.23016
_cell_length_c     3.84213
_cell_angle_alpha  78.10073
_cell_angle_beta   101.89927
_cell_angle_gamma  155.95944
_cell_volume       130.35326
_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
  Ac1 Ac 0.83946 0.16054 0.83855 1.00000
  Ac2 Ac 0.16054 0.83946 0.16145 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  H1 H 0.93298 0.06702 0.43068 1.00000
  H2 H 0.06702 0.93298 0.56932 1.00000
  H3 H 0.43341 0.56659 0.93184 1.00000
  H4 H 0.56659 0.43341 0.06816 1.00000
  H5 H 0.33279 0.66721 0.33200 1.00000
  H6 H 0.66721 0.33279 0.66800 1.00000
  H7 H 0.25008 0.74992 0.75016 1.00000
  H8 H 0.74992 0.25008 0.24984 1.00000
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