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Zn2CuH6Au

Alexandria ALEX

Alex-ID: agm007447607 · Space group: P2/m (#10)

Basic Information

Formula
Zn2CuH6Au
Alex-ID
agm007447607
Elements
4
Sites
10
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
103.56
ų
Cell a
4.7746
Å
Cell b
4.9920
Å
Cell c
5.1085
Å
α angle
90.04
°
β angle
121.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2CuH6Au
Zn
2.00 · 20.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2204
eV/atom
Formation energy
0.1531
eV/atom
Corrected total energy
-27.9013
eV
Raw total energy
-27.9013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
0.7672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_379_spg139

Decomposition

ZnH2 CuH4 ZnAu

Computed at

2025-04-29 17:28:34

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: agm007447607).

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 agm007447607
data_agm007447607
_cell_length_a     4.77460
_cell_length_b     4.99200
_cell_length_c     5.10850
_cell_angle_alpha  90.04370
_cell_angle_beta   121.72682
_cell_angle_gamma  89.99517
_cell_volume       103.56474
_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
  Zn1 Zn 0.50110 0.75689 0.49914 1.00000
  Zn2 Zn 0.49890 0.24311 0.50086 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  H1 H 0.31126 0.50110 0.60794 1.00000
  H2 H 0.82017 0.75654 0.10035 1.00000
  H3 H 0.68874 0.49890 0.39206 1.00000
  H4 H 0.17850 0.75474 0.90015 1.00000
  H5 H 0.17983 0.24346 0.89965 1.00000
  H6 H 0.82150 0.24526 0.09985 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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