NiSO10
Alexandria ALEXAlex-ID: agm006227465 · Space group: P4_12_12 (#92)
Basic Information
Formula
NiSO10
Alex-ID
agm006227465
Elements
3
Sites
48
Space group
P4_12_12 (#92)
Crystal system
tetragonal
Volume
668.99
ų
Cell a
6.5874
Å
Cell b
6.5874
Å
Cell c
15.4164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NiSO10
Ni
4.00 · 8.3%
S
4.00 · 8.3%
O
40.00 · 83.3%
Energy & Stability
Energy above hull
0.9885
eV/atom
Formation energy
-0.0708
eV/atom
Corrected total energy
-241.3720
eV
Raw total energy
-201.9705
eV
Electronic Structure
Indirect band gap
0.0273
eV
Direct band gap
0.0273
eV
DOS at Fermi level
14.7470
Total magnetisation
40.0005
μB
Additional Information
Prototype ID
ABC10_8_spg92
Decomposition
NiO8 NiSO4 SO12
Computed at
2024-10-30 23:13:34
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: agm006227465).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006227465
data_agm006227465
_cell_length_a 6.58744
_cell_length_b 6.58744
_cell_length_c 15.41643
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 668.98543
_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 0.21013 0.78987 0.75000 1.00000
Ni2 Ni 0.78987 0.21013 0.25000 1.00000
Ni3 Ni 0.28987 0.28987 0.50000 1.00000
Ni4 Ni 0.71013 0.71013 0.00000 1.00000
S1 S 0.73041 0.26959 0.75000 1.00000
S2 S 0.26959 0.73041 0.25000 1.00000
S3 S 0.76959 0.76959 0.50000 1.00000
S4 S 0.23041 0.23041 0.00000 1.00000
O1 O 0.65641 0.37917 0.67100 1.00000
O2 O 0.34359 0.62083 0.17100 1.00000
O3 O 0.87917 0.84359 0.42100 1.00000
O4 O 0.12083 0.15641 0.92100 1.00000
O5 O 0.62083 0.34359 0.82900 1.00000
O6 O 0.37917 0.65641 0.32900 1.00000
O7 O 0.84359 0.87917 0.57900 1.00000
O8 O 0.15641 0.12083 0.07900 1.00000
O9 O 0.95068 0.31190 0.75277 1.00000
O10 O 0.04932 0.68810 0.25277 1.00000
O11 O 0.81190 0.54932 0.50277 1.00000
O12 O 0.18810 0.45068 0.00277 1.00000
O13 O 0.68810 0.04932 0.74723 1.00000
O14 O 0.31190 0.95068 0.24723 1.00000
O15 O 0.54932 0.81190 0.49723 1.00000
O16 O 0.45068 0.18810 0.99723 1.00000
O17 O 0.18033 0.00335 0.67312 1.00000
O18 O 0.81967 0.99665 0.17312 1.00000
O19 O 0.50335 0.31967 0.42312 1.00000
O20 O 0.49665 0.68033 0.92312 1.00000
O21 O 0.99665 0.81967 0.82688 1.00000
O22 O 0.00335 0.18033 0.32688 1.00000
O23 O 0.31967 0.50335 0.57688 1.00000
O24 O 0.68033 0.49665 0.07688 1.00000
O25 O 0.42958 0.78213 0.67999 1.00000
O26 O 0.57042 0.21787 0.17999 1.00000
O27 O 0.28213 0.07042 0.42999 1.00000
O28 O 0.71787 0.92958 0.92999 1.00000
O29 O 0.21787 0.57042 0.82001 1.00000
O30 O 0.78213 0.42958 0.32001 1.00000
O31 O 0.07042 0.28213 0.57001 1.00000
O32 O 0.92958 0.71787 0.07001 1.00000
O33 O 0.07738 0.66389 0.65920 1.00000
O34 O 0.92262 0.33611 0.15920 1.00000
O35 O 0.16389 0.42262 0.40920 1.00000
O36 O 0.83611 0.57738 0.90920 1.00000
O37 O 0.33611 0.92262 0.84080 1.00000
O38 O 0.66389 0.07738 0.34080 1.00000
O39 O 0.42262 0.16389 0.59080 1.00000
O40 O 0.57738 0.83611 0.09080 1.00000
