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HEAS Data Platform · Materials Science Database

NiHAu2S

Alexandria ALEX

Alex-ID: agm007272803 · Space group: Cmcm (#63)

Basic Information

Formula
NiHAu2S
Alex-ID
agm007272803
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
155.15
ų
Cell a
4.0054
Å
Cell b
4.0054
Å
Cell c
13.0446
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiHAu2S
Ni
2.00 · 20.0%
H
2.00 · 20.0%
Au
4.00 · 40.0%
S
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2249
eV/atom
Formation energy
-0.0897
eV/atom
Corrected total energy
-40.3085
eV
Raw total energy
-38.9815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_100_spg63

Decomposition

H3S Ni3S2 Au

Computed at

2024-05-29 10:56:33.186627

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: agm007272803).

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 agm007272803
data_agm007272803
_cell_length_a     4.00536
_cell_length_b     4.00536
_cell_length_c     13.04462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.15110
_cell_volume       155.15090
_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
  Ni1 Ni 0.34604 0.65396 0.25000 1.00000
  Ni2 Ni 0.65396 0.34604 0.75000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.81422 0.18578 0.41779 1.00000
  Au2 Au 0.18578 0.81422 0.58221 1.00000
  Au3 Au 0.81422 0.18578 0.08221 1.00000
  Au4 Au 0.18578 0.81422 0.91779 1.00000
  S1 S 0.64219 0.35781 0.25000 1.00000
  S2 S 0.35781 0.64219 0.75000 1.00000
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