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Ni3H6SO3

Alexandria ALEX

Alex-ID: agm005263716 · Space group: P1 (#1)

Basic Information

Formula
Ni3H6SO3
Alex-ID
agm005263716
Elements
4
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.42
ų
Cell a
4.5152
Å
Cell b
6.6644
Å
Cell c
6.2308
Å
α angle
96.71
°
β angle
103.50
°
γ angle
128.72
°

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
0.8063
eV/atom
Formation energy
-0.2730
eV/atom
Corrected total energy
-59.3406
eV
Raw total energy
-50.0782
eV

Electronic Structure

Indirect band gap
1.5590
eV
Direct band gap
1.6238
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C3D6_31_spg1

Decomposition

Ni3S2 H2O Ni

Computed at

2023-05-06 18:57:57.159509

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: agm005263716).

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 agm005263716
data_agm005263716
_cell_length_a     4.51524
_cell_length_b     6.66438
_cell_length_c     6.23078
_cell_angle_alpha  96.71046
_cell_angle_beta   103.50012
_cell_angle_gamma  128.72412
_cell_volume       133.42005
_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 0.15882 0.19064 0.58697 1.00000
  Ni2 Ni 0.69774 0.13302 0.15137 1.00000
  Ni3 Ni 0.57977 0.55127 0.00128 1.00000
  H1 H 0.20492 0.43252 0.78051 1.00000
  H2 H 0.13298 0.35384 0.39578 1.00000
  H3 H 0.90528 0.53347 0.68560 1.00000
  H4 H 0.43150 0.71533 0.48826 1.00000
  H5 H 0.79909 0.57881 0.62715 1.00000
  H6 H 0.12622 0.07055 0.95100 1.00000
  S1 S 0.18971 0.91993 0.31115 1.00000
  O1 O 0.81820 0.91136 0.06685 1.00000
  O2 O 0.39458 0.19207 0.92215 1.00000
  O3 O 0.56118 0.90752 0.54160 1.00000
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