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NiSO9

Alexandria ALEX

Alex-ID: agm005508465 · Space group: R3 (#146)

Basic Information

Formula
NiSO9
Alex-ID
agm005508465
Elements
3
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
198.76
ų
Cell a
5.9064
Å
Cell b
5.9064
Å
Cell c
5.9064
Å
α angle
98.36
°
β angle
98.36
°
γ angle
98.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSO9
Ni
1.00 · 9.1%
S
1.00 · 9.1%
O
9.00 · 81.8%

Energy & Stability

Energy above hull
1.0279
eV/atom
Formation energy
-0.0913
eV/atom
Corrected total energy
-55.5399
eV
Raw total energy
-46.3918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0322
Total magnetisation
8.0058
μB

Additional Information

Prototype ID

ABC9_8_spg146

Decomposition

NiO8 NiSO4 SO12

Computed at

2023-03-15 11:02:46.230715

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: agm005508465).

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 agm005508465
data_agm005508465
_cell_length_a     5.90643
_cell_length_b     5.90643
_cell_length_c     5.90643
_cell_angle_alpha  98.35925
_cell_angle_beta   98.35925
_cell_angle_gamma  98.35925
_cell_volume       198.75643
_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 0.99216 0.99216 0.99216 1.00000
  S1 S 0.46367 0.46367 0.46367 1.00000
  O1 O 0.61803 0.29728 0.47517 1.00000
  O2 O 0.29728 0.47517 0.61803 1.00000
  O3 O 0.47517 0.61803 0.29728 1.00000
  O4 O 0.07617 0.91123 0.71088 1.00000
  O5 O 0.91123 0.71088 0.07617 1.00000
  O6 O 0.71088 0.07617 0.91123 1.00000
  O7 O 0.29121 0.94441 0.02379 1.00000
  O8 O 0.94441 0.02379 0.29121 1.00000
  O9 O 0.02379 0.29121 0.94441 1.00000
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