Navigation

HEAS Data Platform · Materials Science Database

Cu3H6Au

Alexandria ALEX

Alex-ID: agm007332328 · Space group: P2_1/m (#11)

Basic Information

Formula
Cu3H6Au
Alex-ID
agm007332328
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
193.57
ų
Cell a
2.6064
Å
Cell b
9.2836
Å
Cell c
9.0702
Å
α angle
118.12
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3H6Au
Cu
6.00 · 30.0%
H
12.00 · 60.0%
Au
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2064
eV/atom
Formation energy
0.1824
eV/atom
Corrected total energy
-66.7441
eV
Raw total energy
-66.7441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
3.1996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_2656_spg11

Decomposition

Cu2Au5 CuH4 Cu

Computed at

2024-08-14 04:56:15.642922

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: agm007332328).

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 agm007332328
data_agm007332328
_cell_length_a     2.60637
_cell_length_b     9.28365
_cell_length_c     9.07018
_cell_angle_alpha  118.11576
_cell_angle_beta   90.00559
_cell_angle_gamma  89.99436
_cell_volume       193.57004
_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 0.24998 0.65396 0.28710 1.00000
  Cu2 Cu 0.75002 0.34604 0.71290 1.00000
  Cu3 Cu 0.24999 0.17939 0.39946 1.00000
  Cu4 Cu 0.75001 0.82061 0.60054 1.00000
  Cu5 Cu 0.25002 0.14144 0.84435 1.00000
  Cu6 Cu 0.74998 0.85856 0.15565 1.00000
  H1 H 0.24999 0.82594 0.48131 1.00000
  H2 H 0.75001 0.17406 0.51869 1.00000
  H3 H 0.24992 0.84559 0.01496 1.00000
  H4 H 0.75008 0.15441 0.98504 1.00000
  H5 H 0.25006 0.31686 0.81903 1.00000
  H6 H 0.74994 0.68314 0.18097 1.00000
  H7 H 0.24995 0.45340 0.66476 1.00000
  H8 H 0.75005 0.54660 0.33524 1.00000
  H9 H 0.25004 0.76414 0.68938 1.00000
  H10 H 0.74996 0.23586 0.31062 1.00000
  H11 H 0.24999 0.96435 0.27949 1.00000
  H12 H 0.75001 0.03565 0.72051 1.00000
  Au1 Au 0.75010 0.34255 0.17162 1.00000
  Au2 Au 0.24990 0.65745 0.82838 1.00000
Get direct link