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NiH2SO5

Alexandria ALEX

Alex-ID: agm005273383 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
NiH2SO5
Alex-ID
agm005273383
Elements
4
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
177.82
ų
Cell a
5.1685
Å
Cell b
5.1685
Å
Cell c
7.5073
Å
α angle
73.12
°
β angle
73.12
°
γ angle
98.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiH2SO5
Ni
2.00 · 11.1%
H
4.00 · 22.2%
S
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6418
eV/atom
Corrected total energy
-111.9168
eV
Raw total energy
-99.2390
eV

Electronic Structure

Indirect band gap
4.0045
eV
Direct band gap
4.0054
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0299
μB

Additional Information

Prototype ID

ABC2D5_64_spg15

Decomposition

NiH2SO5

Computed at

2022-12-12 11:40:03.434221

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: agm005273383).

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 agm005273383
data_agm005273383
_cell_length_a     5.16848
_cell_length_b     5.16848
_cell_length_c     7.50729
_cell_angle_alpha  73.11876
_cell_angle_beta   73.11876
_cell_angle_gamma  98.29083
_cell_volume       177.82192
_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 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  H1 H 0.63740 0.54411 0.79447 1.00000
  H2 H 0.45589 0.36260 0.70553 1.00000
  H3 H 0.36260 0.45589 0.20553 1.00000
  H4 H 0.54411 0.63740 0.29447 1.00000
  S1 S 0.08699 0.91301 0.75000 1.00000
  S2 S 0.91301 0.08699 0.25000 1.00000
  O1 O 0.21177 0.82272 0.90401 1.00000
  O2 O 0.17728 0.78823 0.59599 1.00000
  O3 O 0.78823 0.17728 0.09599 1.00000
  O4 O 0.82272 0.21177 0.40401 1.00000
  O5 O 0.17696 0.22651 0.65891 1.00000
  O6 O 0.77349 0.82304 0.84109 1.00000
  O7 O 0.82304 0.77349 0.34109 1.00000
  O8 O 0.22651 0.17696 0.15891 1.00000
  O9 O 0.62143 0.37857 0.75000 1.00000
  O10 O 0.37857 0.62143 0.25000 1.00000
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