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Zn2H7Au

Alexandria ALEX

Alex-ID: agm006201867 · Space group: P-1 (#2)

Basic Information

Formula
Zn2H7Au
Alex-ID
agm006201867
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
120.15
ų
Cell a
7.0537
Å
Cell b
5.0273
Å
Cell c
6.6342
Å
α angle
133.35
°
β angle
47.64
°
γ angle
129.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2H7Au
H
7.00 · 70.0%
Zn
2.00 · 20.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
0.1065
eV/atom
Corrected total energy
-27.4468
eV
Raw total energy
-27.4468
eV

Electronic Structure

Indirect band gap
2.2517
eV
Direct band gap
2.9878
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_254_spg65

Decomposition

ZnH2 H2 ZnAu

Computed at

2024-02-01 15:13:46

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: agm006201867).

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 agm006201867
data_agm006201867
_cell_length_a     7.05366
_cell_length_b     5.02734
_cell_length_c     6.63418
_cell_angle_alpha  133.34836
_cell_angle_beta   47.63902
_cell_angle_gamma  129.01881
_cell_volume       120.14619
_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
  H1 H 0.31379 0.09377 0.08174 1.00000
  H2 H 0.63301 0.61742 0.91148 1.00000
  H3 H 0.23412 0.21638 0.66746 1.00000
  H4 H 0.03537 0.35877 0.19922 1.00000
  H5 H 0.47284 0.85543 0.49685 1.00000
  H6 H 0.71236 0.49532 0.32634 1.00000
  H7 H 0.91116 0.35288 0.79454 1.00000
  Zn1 Zn 0.36674 0.20680 0.84110 1.00000
  Zn2 Zn 0.57975 0.50478 0.15253 1.00000
  Au1 Au 0.97325 0.35583 0.99689 1.00000
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