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Ni3H6SO3

Alexandria ALEX

Alex-ID: agm005248948 · Space group: P1 (#1)

Basic Information

Formula
Ni3H6SO3
Alex-ID
agm005248948
Elements
4
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.22
ų
Cell a
5.8203
Å
Cell b
6.2956
Å
Cell c
5.9725
Å
α angle
61.29
°
β angle
120.60
°
γ angle
116.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3H6SO3
Ni
3.00 · 23.1%
H
6.00 · 46.2%
S
1.00 · 7.7%
O
3.00 · 23.1%

Energy & Stability

Energy above hull
0.6511
eV/atom
Formation energy
-0.4281
eV/atom
Corrected total energy
-61.3577
eV
Raw total energy
-52.0954
eV

Electronic Structure

Indirect band gap
1.9510
eV
Direct band gap
1.9918
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9997
μB

Additional Information

Prototype ID

AB3C3D6_30_spg1

Decomposition

Ni3S2 H2O Ni

Computed at

2023-05-06 19:49:22.091187

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: agm005248948).

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 agm005248948
data_agm005248948
_cell_length_a     5.82031
_cell_length_b     6.29564
_cell_length_c     5.97247
_cell_angle_alpha  61.29263
_cell_angle_beta   120.60473
_cell_angle_gamma  116.48789
_cell_volume       159.21722
_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 0.82104 0.80072 0.52039 1.00000
  Ni2 Ni 0.76423 0.80481 0.97748 1.00000
  Ni3 Ni 0.21486 0.50433 0.15441 1.00000
  H1 H 0.13610 0.54011 0.55007 1.00000
  H2 H 0.36098 0.02383 0.39700 1.00000
  H3 H 0.54289 0.23702 0.88433 1.00000
  H4 H 0.75353 0.18228 0.52111 1.00000
  H5 H 0.42430 0.11944 0.88249 1.00000
  H6 H 0.20860 0.44000 0.66293 1.00000
  S1 S 0.09442 0.07737 0.24274 1.00000
  O1 O 0.59305 0.63708 0.24231 1.00000
  O2 O 0.91147 0.63093 0.90780 1.00000
  O3 O 0.66485 0.00208 0.56661 1.00000
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