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Cu3H7Au

Alexandria ALEX

Alex-ID: agm006466321 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
Cu3H7Au
Alex-ID
agm006466321
Elements
3
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
220.88
ų
Cell a
5.1079
Å
Cell b
4.8318
Å
Cell c
9.3753
Å
α angle
90.00
°
β angle
107.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3H7Au
Cu
6.00 · 27.3%
H
14.00 · 63.6%
Au
2.00 · 9.1%

Energy & Stability

Energy above hull
0.2173
eV/atom
Formation energy
0.1928
eV/atom
Corrected total energy
-72.6300
eV
Raw total energy
-72.6300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_837_spg4

Decomposition

Cu2Au5 CuH4 Cu

Computed at

2025-05-27 06:17:34

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: agm006466321).

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 agm006466321
data_agm006466321
_cell_length_a     5.10795
_cell_length_b     4.83182
_cell_length_c     9.37532
_cell_angle_alpha  90.00000
_cell_angle_beta   107.33518
_cell_angle_gamma  90.00000
_cell_volume       220.87921
_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
  Cu1 Cu 0.54624 0.47348 0.48858 1.00000
  Cu2 Cu 0.45376 0.97348 0.51142 1.00000
  Cu3 Cu 0.16163 0.88313 0.05093 1.00000
  Cu4 Cu 0.83837 0.38313 0.94907 1.00000
  Cu5 Cu 0.00575 0.23316 0.58357 1.00000
  Cu6 Cu 0.99425 0.73316 0.41643 1.00000
  H1 H 0.59194 0.61979 0.90816 1.00000
  H2 H 0.40806 0.11979 0.09184 1.00000
  H3 H 0.33263 0.34123 0.69946 1.00000
  H4 H 0.66737 0.84123 0.30054 1.00000
  H5 H 0.85734 0.43056 0.42958 1.00000
  H6 H 0.14266 0.93056 0.57042 1.00000
  H7 H 0.16565 0.54200 0.01868 1.00000
  H8 H 0.83435 0.04200 0.98132 1.00000
  H9 H 0.64389 0.72981 0.60906 1.00000
  H10 H 0.35611 0.22981 0.39094 1.00000
  H11 H 0.32274 0.69976 0.39118 1.00000
  H12 H 0.67726 0.19976 0.60882 1.00000
  H13 H 0.04647 0.83899 0.22420 1.00000
  H14 H 0.95353 0.33899 0.77580 1.00000
  Au1 Au 0.27810 0.45868 0.85668 1.00000
  Au2 Au 0.72190 0.95868 0.14332 1.00000
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