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ZnCu2H6Au

Alexandria ALEX

Alex-ID: agm007444593 · Space group: P1 (#1)

Basic Information

Formula
ZnCu2H6Au
Alex-ID
agm007444593
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.81
ų
Cell a
4.6875
Å
Cell b
4.9936
Å
Cell c
5.1681
Å
α angle
86.28
°
β angle
94.35
°
γ angle
119.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2H6Au
Zn
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1988
eV/atom
Formation energy
0.1380
eV/atom
Corrected total energy
-30.9339
eV
Raw total energy
-30.9339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_233_spg12

Decomposition

CuH4 ZnAu Cu

Computed at

2024-10-21 23:38:02.776559

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: agm007444593).

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 agm007444593
data_agm007444593
_cell_length_a     4.68751
_cell_length_b     4.99360
_cell_length_c     5.16807
_cell_angle_alpha  86.28118
_cell_angle_beta   94.35217
_cell_angle_gamma  119.62035
_cell_volume       104.80777
_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 0.88578 0.96508 0.12402 1.00000
  Cu1 Cu 0.26323 0.73456 0.06543 1.00000
  Cu2 Cu 0.77186 0.33277 0.82610 1.00000
  H1 H 0.44812 0.37341 0.69701 1.00000
  H2 H 0.52113 0.68116 0.28923 1.00000
  H3 H 0.94648 0.35781 0.12380 1.00000
  H4 H 0.24954 0.01082 0.21311 1.00000
  H5 H 0.72881 0.13800 0.56326 1.00000
  H6 H 0.11169 0.68468 0.75610 1.00000
  Au1 Au 0.58544 0.75614 0.64446 1.00000
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