Navigation

HEAS Data Platform · Materials Science Database

CuH7Au2

Alexandria ALEX

Alex-ID: agm006198523 · Space group: P1 (#1)

Basic Information

Formula
CuH7Au2
Alex-ID
agm006198523
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.74
ų
Cell a
9.1870
Å
Cell b
8.1526
Å
Cell c
5.8570
Å
α angle
134.59
°
β angle
42.93
°
γ angle
146.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH7Au2
H
7.00 · 70.0%
Au
2.00 · 20.0%
Cu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1472
eV/atom
Formation energy
0.1169
eV/atom
Corrected total energy
-32.2239
eV
Raw total energy
-32.2239
eV

Electronic Structure

Indirect band gap
1.5146
eV
Direct band gap
1.5242
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1241_spg1

Decomposition

H6Au CuH4 CuAu6

Computed at

2023-11-09 13:59:35

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: agm006198523).

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 agm006198523
data_agm006198523
_cell_length_a     9.18697
_cell_length_b     8.15260
_cell_length_c     5.85704
_cell_angle_alpha  134.59358
_cell_angle_beta   42.93312
_cell_angle_gamma  146.82778
_cell_volume       158.73632
_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 0.21720 0.65016 0.65053 1.00000
  H2 H 0.30168 0.50542 0.90439 1.00000
  H3 H 0.38370 0.55261 0.96663 1.00000
  H4 H 0.09106 0.83425 0.22466 1.00000
  H5 H 0.76183 0.16526 0.58850 1.00000
  H6 H 0.57209 0.27829 0.19726 1.00000
  H7 H 0.85922 0.67826 0.84056 1.00000
  Au1 Au 0.40816 0.97387 0.90532 1.00000
  Au2 Au 0.75483 0.86327 0.22877 1.00000
  Cu1 Cu 0.88262 0.55600 0.96156 1.00000
Get direct link