Navigation

HEAS Data Platform · Materials Science Database

Cu2H7Au

Alexandria ALEX

Alex-ID: agm006198525 · Space group: R-3m (#166)

Basic Information

Formula
Cu2H7Au
Alex-ID
agm006198525
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
80.65
ų
Cell a
4.8754
Å
Cell b
4.8754
Å
Cell c
4.8196
Å
α angle
120.31
°
β angle
59.68
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H7Au
H
7.00 · 70.0%
Au
1.00 · 10.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3579
eV/atom
Formation energy
0.3309
eV/atom
Corrected total energy
-30.9664
eV
Raw total energy
-30.9664
eV

Electronic Structure

Indirect band gap
0.2010
eV
Direct band gap
0.6686
eV
DOS at Fermi level
0.9540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

Cu2Au5 CuH4 CuAu6

Computed at

2023-11-04 20:20:49

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: agm006198525).

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 agm006198525
data_agm006198525
_cell_length_a     4.87544
_cell_length_b     4.87543
_cell_length_c     4.81961
_cell_angle_alpha  120.31265
_cell_angle_beta   59.67718
_cell_angle_gamma  119.93741
_cell_volume       80.65366
_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 0.06825 0.78152 0.23345 1.00000
  H2 H 0.87822 0.92988 0.76002 1.00000
  H3 H 0.39925 0.45114 0.76041 1.00000
  H4 H 0.06858 0.25990 0.23248 1.00000
  H5 H 0.47313 0.85569 0.49689 1.00000
  H6 H 0.54721 0.26027 0.23324 1.00000
  H7 H 0.87779 0.45143 0.76109 1.00000
  Au1 Au 0.97327 0.35572 0.99674 1.00000
  Cu1 Cu 0.33079 0.99839 0.92541 1.00000
  Cu2 Cu 0.61591 0.71345 0.06844 1.00000
Get direct link