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ZnHAu

Alexandria ALEX

Alex-ID: agm007359292 · Space group: C2/m (#12)

Basic Information

Formula
ZnHAu
Alex-ID
agm007359292
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.39
ų
Cell a
5.5186
Å
Cell b
5.5186
Å
Cell c
4.5509
Å
α angle
94.15
°
β angle
94.15
°
γ angle
35.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHAu
Zn
2.00 · 33.3%
H
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2442
eV/atom
Formation energy
0.1011
eV/atom
Corrected total energy
-14.9842
eV
Raw total energy
-14.9842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0573
eV
DOS at Fermi level
1.0607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

H2 ZnAu

Computed at

2024-07-10 02:30:44.880283

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: agm007359292).

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 agm007359292
data_agm007359292
_cell_length_a     5.51864
_cell_length_b     5.51864
_cell_length_c     4.55088
_cell_angle_alpha  94.15222
_cell_angle_beta   94.15222
_cell_angle_gamma  35.06414
_cell_volume       79.39414
_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 0.65111 0.65111 0.32951 1.00000
  Zn2 Zn 0.34889 0.34889 0.67049 1.00000
  H1 H 0.36721 0.36721 0.06325 1.00000
  H2 H 0.63279 0.63279 0.93675 1.00000
  Au1 Au 0.90882 0.90882 0.24702 1.00000
  Au2 Au 0.09118 0.09118 0.75298 1.00000
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