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InH7Au2

Alexandria ALEX

Alex-ID: agm006201062 · Space group: P1 (#1)

Basic Information

Formula
InH7Au2
Alex-ID
agm006201062
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
125.27
ų
Cell a
2.8549
Å
Cell b
6.5115
Å
Cell c
9.8945
Å
α angle
79.67
°
β angle
136.18
°
γ angle
98.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH7Au2
H
7.00 · 70.0%
Au
2.00 · 20.0%
In
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
0.0889
eV/atom
Corrected total energy
-31.1132
eV
Raw total energy
-31.1131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4749
eV
DOS at Fermi level
1.3908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1471_spg1

Decomposition

In2Au H6Au InAu

Computed at

2023-11-20 11:15:06

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: agm006201062).

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 agm006201062
data_agm006201062
_cell_length_a     2.85491
_cell_length_b     6.51147
_cell_length_c     9.89451
_cell_angle_alpha  79.66738
_cell_angle_beta   136.17863
_cell_angle_gamma  98.20916
_cell_volume       125.26958
_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
  H1 H 0.42088 0.41248 0.47946 1.00000
  H2 H 0.08745 0.64019 0.13736 1.00000
  H3 H 0.25453 0.99556 0.46066 1.00000
  H4 H 0.40745 0.72885 0.75654 1.00000
  H5 H 0.41560 0.60177 0.23840 1.00000
  H6 H 0.91849 0.46659 0.86286 1.00000
  H7 H 0.58911 0.49660 0.54659 1.00000
  Au1 Au 0.97003 0.89397 0.76082 1.00000
  Au2 Au 0.38454 0.06531 0.30382 1.00000
  In1 In 0.05192 0.19868 0.95349 1.00000
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