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In(H3Au)2

Alexandria ALEX

Alex-ID: agm007665339 · Space group: P1 (#1)

Basic Information

Formula
In(H3Au)2
Alex-ID
agm007665339
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.82
ų
Cell a
4.8003
Å
Cell b
5.4390
Å
Cell c
5.3103
Å
α angle
91.37
°
β angle
122.97
°
γ angle
85.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(H3Au)2
In
1.00 · 11.1%
H
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2415
eV/atom
Formation energy
0.1743
eV/atom
Corrected total energy
-27.1936
eV
Raw total energy
-27.1936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_470_spg148

Decomposition

H6Au InAu

Computed at

2024-08-14 04:51:23.485014

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: agm007665339).

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 agm007665339
data_agm007665339
_cell_length_a     4.80030
_cell_length_b     5.43896
_cell_length_c     5.31027
_cell_angle_alpha  91.36840
_cell_angle_beta   122.97403
_cell_angle_gamma  84.99505
_cell_volume       115.82115
_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 0.92067 0.58649 0.69828 1.00000
  H1 H 0.56009 0.11988 0.45318 1.00000
  H2 H 0.72926 0.43794 0.91304 1.00000
  H3 H 0.16956 0.30688 0.65796 1.00000
  H4 H 0.41633 0.90379 0.88773 1.00000
  H5 H 0.97347 0.02760 0.09702 1.00000
  H6 H 0.26780 0.58367 0.15657 1.00000
  Au1 Au 0.39245 0.86998 0.26427 1.00000
  Au2 Au 0.57056 0.16381 0.87191 1.00000
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