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In(H2Au)2

Alexandria ALEX

Alex-ID: agm007290255 · Space group: P1 (#1)

Basic Information

Formula
In(H2Au)2
Alex-ID
agm007290255
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
192.51
ų
Cell a
5.8661
Å
Cell b
6.1014
Å
Cell c
6.3191
Å
α angle
62.58
°
β angle
76.33
°
γ angle
75.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(H2Au)2
In
2.00 · 14.3%
H
8.00 · 57.1%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2504
eV/atom
Formation energy
0.1724
eV/atom
Corrected total energy
-42.1528
eV
Raw total energy
-42.1528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4986
eV
DOS at Fermi level
1.4007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_5647_spg1

Decomposition

InAu2 H6Au InAu

Computed at

2024-08-14 02:36:39.886035

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: agm007290255).

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 agm007290255
data_agm007290255
_cell_length_a     5.86607
_cell_length_b     6.10140
_cell_length_c     6.31914
_cell_angle_alpha  62.57969
_cell_angle_beta   76.32687
_cell_angle_gamma  75.62453
_cell_volume       192.50550
_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 0.29944 0.28403 0.34280 1.00000
  In2 In 0.88792 0.04364 0.95403 1.00000
  H1 H 0.08371 0.55597 0.40744 1.00000
  H2 H 0.47531 0.68225 0.55023 1.00000
  H3 H 0.08213 0.06168 0.35941 1.00000
  H4 H 0.31524 0.93291 0.08775 1.00000
  H5 H 0.50349 0.44289 0.05218 1.00000
  H6 H 0.12523 0.54304 0.88788 1.00000
  H7 H 0.59376 0.15744 0.52570 1.00000
  H8 H 0.75159 0.55087 0.23336 1.00000
  Au1 Au 0.44282 0.03998 0.80744 1.00000
  Au2 Au 0.77767 0.54210 0.94904 1.00000
  Au3 Au 0.77518 0.61198 0.47538 1.00000
  Au4 Au 0.13653 0.80123 0.61736 1.00000
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