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Zn4HAu8

Alexandria ALEX

Alex-ID: agm097765705 · Space group: Pm (#6)

Basic Information

Formula
Zn4HAu8
Alex-ID
agm097765705
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
221.32
ų
Cell a
2.8474
Å
Cell b
8.7785
Å
Cell c
9.4624
Å
α angle
69.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn4HAu8
Zn
4.00 · 30.8%
H
1.00 · 7.7%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0863
eV/atom
Formation energy
-0.0716
eV/atom
Corrected total energy
-35.5022
eV
Raw total energy
-35.5022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1626_spg6

Decomposition

H6Au Zn2Au3 ZnAu3

Computed at

2025-06-16 02:29:55

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: agm097765705).

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 agm097765705
data_agm097765705
_cell_length_a     2.84740
_cell_length_b     8.77851
_cell_length_c     9.46235
_cell_angle_alpha  69.34401
_cell_angle_beta   89.99832
_cell_angle_gamma  89.99844
_cell_volume       221.31595
_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 0.00001 0.80717 0.09564 1.00000
  Zn2 Zn 0.00003 0.39370 0.06541 1.00000
  Zn3 Zn 0.99996 0.56914 0.53958 1.00000
  Zn4 Zn 0.99997 0.02008 0.57243 1.00000
  H1 H 0.50006 0.17025 0.85969 1.00000
  Au1 Au 0.50004 0.09333 0.06918 1.00000
  Au2 Au 0.50001 0.53752 0.22895 1.00000
  Au3 Au 0.49993 0.74141 0.68573 1.00000
  Au4 Au 0.49997 0.30213 0.55713 1.00000
  Au5 Au 0.49996 0.82490 0.35042 1.00000
  Au6 Au 0.49999 0.17661 0.32195 1.00000
  Au7 Au 0.50005 0.40336 0.81810 1.00000
  Au8 Au 0.50000 0.96041 0.83579 1.00000
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