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CuH3Au

Alexandria ALEX

Alex-ID: agm007408538 · Space group: P2_1/c (#14)

Basic Information

Formula
CuH3Au
Alex-ID
agm007408538
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
209.13
ų
Cell a
4.6429
Å
Cell b
4.9787
Å
Cell c
9.0979
Å
α angle
83.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH3Au
Cu
4.00 · 20.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
0.1581
eV/atom
Corrected total energy
-65.4650
eV
Raw total energy
-65.4650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4712
eV
DOS at Fermi level
1.2523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9875_spg14

Decomposition

Cu2Au5 CuH4 CuAu6

Computed at

2024-02-09 11:09:26

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: agm007408538).

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 agm007408538
data_agm007408538
_cell_length_a     4.64291
_cell_length_b     4.97873
_cell_length_c     9.09794
_cell_angle_alpha  83.93691
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       209.12943
_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 0.25401 0.59905 0.96477 1.00000
  Cu2 Cu 0.74599 0.40095 0.03523 1.00000
  Cu3 Cu 0.75401 0.40095 0.53523 1.00000
  Cu4 Cu 0.24599 0.59905 0.46477 1.00000
  H1 H 0.55730 0.68584 0.04667 1.00000
  H2 H 0.44270 0.31416 0.95333 1.00000
  H3 H 0.05730 0.31416 0.45333 1.00000
  H4 H 0.94270 0.68584 0.54667 1.00000
  H5 H 0.96396 0.44549 0.87270 1.00000
  H6 H 0.03604 0.55451 0.12730 1.00000
  H7 H 0.46396 0.55451 0.62730 1.00000
  H8 H 0.53604 0.44549 0.37270 1.00000
  H9 H 0.31120 0.84580 0.81520 1.00000
  H10 H 0.68880 0.15420 0.18480 1.00000
  H11 H 0.81120 0.15420 0.68480 1.00000
  H12 H 0.18880 0.84580 0.31520 1.00000
  Au1 Au 0.87735 0.87351 0.14541 1.00000
  Au2 Au 0.12265 0.12649 0.85459 1.00000
  Au3 Au 0.37735 0.12649 0.35459 1.00000
  Au4 Au 0.62265 0.87351 0.64541 1.00000
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