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InH3Au

Alexandria ALEX

Alex-ID: agm007191822 · Space group: P1 (#1)

Basic Information

Formula
InH3Au
Alex-ID
agm007191822
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
126.27
ų
Cell a
4.5536
Å
Cell b
4.7207
Å
Cell c
7.0002
Å
α angle
112.07
°
β angle
113.64
°
γ angle
88.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH3Au
In
2.00 · 20.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2731
eV/atom
Formation energy
0.1893
eV/atom
Corrected total energy
-29.6393
eV
Raw total energy
-29.6393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3411
eV
DOS at Fermi level
0.6623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_378_spg12

Decomposition

In2Au H6Au

Computed at

2024-08-14 00:40:21.183375

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: agm007191822).

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 agm007191822
data_agm007191822
_cell_length_a     4.55360
_cell_length_b     4.72066
_cell_length_c     7.00021
_cell_angle_alpha  112.06904
_cell_angle_beta   113.63597
_cell_angle_gamma  88.75458
_cell_volume       126.27173
_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
  In1 In 0.20220 0.82286 0.49151 1.00000
  In2 In 0.76252 0.31235 0.56976 1.00000
  H1 H 0.64060 0.69706 0.54834 1.00000
  H2 H 0.38335 0.28102 0.10770 1.00000
  H3 H 0.06267 0.35032 0.32257 1.00000
  H4 H 0.76279 0.15502 0.91168 1.00000
  H5 H 0.84826 0.75140 0.09879 1.00000
  H6 H 0.22799 0.70299 0.92674 1.00000
  Au1 Au 0.48065 0.40470 0.90504 1.00000
  Au2 Au 0.12998 0.02828 0.12285 1.00000
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