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Zn(H2Au)3

Alexandria ALEX

Alex-ID: agm007331895 · Space group: P-1 (#2)

Basic Information

Formula
Zn(H2Au)3
Alex-ID
agm007331895
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
257.86
ų
Cell a
5.7710
Å
Cell b
4.9824
Å
Cell c
9.3692
Å
α angle
86.96
°
β angle
85.10
°
γ angle
73.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(H2Au)3
Zn
2.00 · 10.0%
H
12.00 · 60.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1876
eV/atom
Formation energy
0.1170
eV/atom
Corrected total energy
-58.7565
eV
Raw total energy
-58.7565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
1.3447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_2744_spg2

Decomposition

H6Au Zn2Au3 ZnAu3

Computed at

2024-10-15 12:08:41.137159

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: agm007331895).

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 agm007331895
data_agm007331895
_cell_length_a     5.77098
_cell_length_b     4.98238
_cell_length_c     9.36924
_cell_angle_alpha  86.95572
_cell_angle_beta   85.10333
_cell_angle_gamma  73.97920
_cell_volume       257.86490
_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 0.22366 0.79011 0.27201 1.00000
  Zn2 Zn 0.77634 0.20989 0.72799 1.00000
  H1 H 0.69487 0.80133 0.39611 1.00000
  H2 H 0.30513 0.19867 0.60389 1.00000
  H3 H 0.54241 0.98991 0.81053 1.00000
  H4 H 0.45759 0.01009 0.18947 1.00000
  H5 H 0.78853 0.75531 0.02956 1.00000
  H6 H 0.21147 0.24469 0.97044 1.00000
  H7 H 0.81262 0.14072 0.54486 1.00000
  H8 H 0.18738 0.85928 0.45514 1.00000
  H9 H 0.01377 0.89668 0.78937 1.00000
  H10 H 0.98623 0.10332 0.21063 1.00000
  H11 H 0.36408 0.52332 0.15110 1.00000
  H12 H 0.63592 0.47668 0.84890 1.00000
  Au1 Au 0.74223 0.75101 0.20588 1.00000
  Au2 Au 0.25777 0.24899 0.79412 1.00000
  Au3 Au 0.76094 0.46831 0.47409 1.00000
  Au4 Au 0.23906 0.53169 0.52591 1.00000
  Au5 Au 0.82390 0.68840 0.81580 1.00000
  Au6 Au 0.17610 0.31160 0.18420 1.00000
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