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NiSO5

Alexandria ALEX

Alex-ID: agm005279302 · Space group: C2/c (#15)

Basic Information

Formula
NiSO5
Alex-ID
agm005279302
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
174.68
ų
Cell a
5.2018
Å
Cell b
5.2018
Å
Cell c
7.3157
Å
α angle
73.35
°
β angle
73.35
°
γ angle
99.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSO5
Ni
2.00 · 14.3%
S
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2959
eV/atom
Formation energy
-1.2346
eV/atom
Corrected total energy
-86.6893
eV
Raw total energy
-74.0115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
9.3220
Total magnetisation
7.9136
μB

Additional Information

Prototype ID

ABC5_57_spg9

Decomposition

NiO8 NiSO4 SO12

Computed at

2023-05-06 19:54:38.711351

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: agm005279302).

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 agm005279302
data_agm005279302
_cell_length_a     5.20178
_cell_length_b     5.20178
_cell_length_c     7.31571
_cell_angle_alpha  73.35235
_cell_angle_beta   73.35235
_cell_angle_gamma  99.82937
_cell_volume       174.67947
_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 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  S1 S 0.66446 0.33554 0.75000 1.00000
  S2 S 0.33554 0.66446 0.25000 1.00000
  O1 O 0.07661 0.92339 0.75000 1.00000
  O2 O 0.92339 0.07661 0.25000 1.00000
  O3 O 0.87922 0.33766 0.84830 1.00000
  O4 O 0.66234 0.12078 0.65170 1.00000
  O5 O 0.12078 0.66234 0.15170 1.00000
  O6 O 0.33766 0.87922 0.34830 1.00000
  O7 O 0.72565 0.61492 0.59435 1.00000
  O8 O 0.38508 0.27435 0.90565 1.00000
  O9 O 0.27435 0.38508 0.40565 1.00000
  O10 O 0.61492 0.72565 0.09435 1.00000
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