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CuH3Au

Alexandria ALEX

Alex-ID: agm007415079 · Space group: C2/m (#12)

Basic Information

Formula
CuH3Au
Alex-ID
agm007415079
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.73
ų
Cell a
4.7928
Å
Cell b
6.3373
Å
Cell c
5.6094
Å
α angle
113.98
°
β angle
73.95
°
γ angle
131.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH3Au
Cu
2.00 · 20.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
0.1567
eV/atom
Corrected total energy
-32.7460
eV
Raw total energy
-32.7460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4642
eV
DOS at Fermi level
0.5856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4774_spg2

Decomposition

Cu2Au5 CuH4 CuAu6

Computed at

2024-06-24 11:59:27.411375

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: agm007415079).

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 agm007415079
data_agm007415079
_cell_length_a     4.79284
_cell_length_b     6.33725
_cell_length_c     5.60944
_cell_angle_alpha  113.98439
_cell_angle_beta   73.95095
_cell_angle_gamma  131.41501
_cell_volume       116.73339
_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 0.65682 0.32936 0.99967 1.00000
  Cu2 Cu 0.34318 0.67064 0.00033 1.00000
  H1 H 0.53238 0.77410 0.72855 1.00000
  H2 H 0.47568 0.24578 0.72767 1.00000
  H3 H 0.00406 0.49421 0.80961 1.00000
  H4 H 0.46762 0.22590 0.27145 1.00000
  H5 H 0.52432 0.75422 0.27233 1.00000
  H6 H 0.99594 0.50579 0.19039 1.00000
  Au1 Au 0.99673 0.98468 0.24202 1.00000
  Au2 Au 0.00327 0.01532 0.75798 1.00000
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