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CuH2Au

Alexandria ALEX

Alex-ID: agm007475034 · Space group: P1 (#1)

Basic Information

Formula
CuH2Au
Alex-ID
agm007475034
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.18
ų
Cell a
3.0169
Å
Cell b
6.0370
Å
Cell c
5.3211
Å
α angle
66.28
°
β angle
74.60
°
γ angle
74.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH2Au
Cu
2.00 · 25.0%
H
4.00 · 50.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1786
eV/atom
Formation energy
0.1483
eV/atom
Corrected total energy
-26.6473
eV
Raw total energy
-26.6473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4707
eV
DOS at Fermi level
0.6065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7989_spg1

Decomposition

Cu2Au5 CuH4 Cu

Computed at

2025-05-26 19:28:04

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: agm007475034).

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 agm007475034
data_agm007475034
_cell_length_a     3.01687
_cell_length_b     6.03700
_cell_length_c     5.32108
_cell_angle_alpha  66.28486
_cell_angle_beta   74.59508
_cell_angle_gamma  74.72505
_cell_volume       84.18323
_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 0.31292 0.87976 0.52296 1.00000
  Cu2 Cu 0.99486 0.48420 0.47529 1.00000
  H1 H 0.12686 0.13372 0.63126 1.00000
  H2 H 0.84988 0.97948 0.34799 1.00000
  H3 H 0.46921 0.56268 0.68178 1.00000
  H4 H 0.59726 0.41356 0.35327 1.00000
  Au1 Au 0.01455 0.01700 0.99462 1.00000
  Au2 Au 0.63445 0.52962 0.99283 1.00000
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