Navigation

HEAS Data Platform · Materials Science Database

In2CoH6Au

Alexandria ALEX

Alex-ID: agm007409634 · Space group: I4mm (#107)

Basic Information

Formula
In2CoH6Au
Alex-ID
agm007409634
Elements
4
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
109.41
ų
Cell a
5.9466
Å
Cell b
5.9464
Å
Cell c
4.7134
Å
α angle
66.65
°
β angle
66.65
°
γ angle
46.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2CoH6Au
In
2.00 · 20.0%
Co
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2923
eV/atom
Formation energy
0.2197
eV/atom
Corrected total energy
-33.1821
eV
Raw total energy
-33.1821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0941
eV
DOS at Fermi level
2.5211
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D6_2138_spg8

Decomposition

InH10 In2Au CoH H6Au

Computed at

2024-02-10 16:09:45

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: agm007409634).

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 agm007409634
data_agm007409634
_cell_length_a     5.94656
_cell_length_b     5.94636
_cell_length_c     4.71340
_cell_angle_alpha  66.65397
_cell_angle_beta   66.64940
_cell_angle_gamma  46.69664
_cell_volume       109.40709
_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 0.70469 0.70469 0.79531 1.00000
  In2 In 0.20469 0.20469 0.29531 1.00000
  Co1 Co 0.08932 0.08932 0.91068 1.00000
  H1 H 0.22183 0.79892 0.77817 1.00000
  H2 H 0.75165 0.75165 0.24835 1.00000
  H3 H 0.79892 0.22183 0.20108 1.00000
  H4 H 0.22203 0.79898 0.20102 1.00000
  H5 H 0.24803 0.24803 0.75197 1.00000
  H6 H 0.79898 0.22203 0.77797 1.00000
  Au1 Au 0.44727 0.44727 0.55273 1.00000
Get direct link