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ZnHAu2

Alexandria ALEX

Alex-ID: agm006977445 · Space group: Amm2 (#38)

Basic Information

Formula
ZnHAu2
Alex-ID
agm006977445
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
58.57
ų
Cell a
6.7110
Å
Cell b
6.7110
Å
Cell c
3.0467
Å
α angle
89.97
°
β angle
89.97
°
γ angle
25.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHAu2
Zn
1.00 · 25.0%
H
1.00 · 25.0%
Au
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
0.0011
eV/atom
Corrected total energy
-11.0683
eV
Raw total energy
-11.0683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6_spg38

Decomposition

H6Au Zn2Au3 ZnAu3

Computed at

2024-05-29 10:59:02.825767

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: agm006977445).

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 agm006977445
data_agm006977445
_cell_length_a     6.71100
_cell_length_b     6.71100
_cell_length_c     3.04672
_cell_angle_alpha  89.97213
_cell_angle_beta   89.97213
_cell_angle_gamma  25.26659
_cell_volume       58.56831
_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 0.41128 0.41128 0.16425 1.00000
  H1 H 0.18458 0.18458 0.66368 1.00000
  Au1 Au 0.77430 0.77430 0.66395 1.00000
  Au2 Au 0.04260 0.04260 0.66358 1.00000
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