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Ni5(HS)2

Alexandria ALEX

Alex-ID: agm007140478 · Space group: C2/c (#15)

Basic Information

Formula
Ni5(HS)2
Alex-ID
agm007140478
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
187.71
ų
Cell a
6.3322
Å
Cell b
6.3322
Å
Cell c
7.0455
Å
α angle
79.12
°
β angle
79.12
°
γ angle
42.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5(HS)2
Ni
10.00 · 55.6%
H
4.00 · 22.2%
S
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
-0.2237
eV/atom
Corrected total energy
-91.3347
eV
Raw total energy
-88.6808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
11.1959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1015_spg9

Decomposition

Ni3S2 NiH

Computed at

2024-07-09 16:44:13.198760

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: agm007140478).

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 agm007140478
data_agm007140478
_cell_length_a     6.33222
_cell_length_b     6.33222
_cell_length_c     7.04547
_cell_angle_alpha  79.11636
_cell_angle_beta   79.11636
_cell_angle_gamma  42.72924
_cell_volume       187.70622
_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 0.22646 0.40432 0.76397 1.00000
  Ni2 Ni 0.59568 0.77354 0.73603 1.00000
  Ni3 Ni 0.40432 0.22646 0.26397 1.00000
  Ni4 Ni 0.77354 0.59568 0.23603 1.00000
  Ni5 Ni 0.12537 0.09029 0.46792 1.00000
  Ni6 Ni 0.87463 0.90971 0.53208 1.00000
  Ni7 Ni 0.09029 0.12537 0.96792 1.00000
  Ni8 Ni 0.90971 0.87463 0.03208 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.50000 0.50000 1.00000
  H1 H 0.78249 0.42910 0.85483 1.00000
  H2 H 0.21751 0.57090 0.14517 1.00000
  H3 H 0.42910 0.78249 0.35483 1.00000
  H4 H 0.57090 0.21751 0.64517 1.00000
  S1 S 0.00000 0.50000 0.50000 1.00000
  S2 S 0.50000 0.00000 0.00000 1.00000
  S3 S 0.81316 0.18684 0.25000 1.00000
  S4 S 0.18684 0.81316 0.75000 1.00000
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