NiH12(SO7)2
Alexandria ALEXAlex-ID: agm005242597 · Space group: P2_1/c (#14)
Basic Information
Formula
NiH12(SO7)2
Alex-ID
agm005242597
Elements
4
Sites
58
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
701.28
ų
Cell a
12.5643
Å
Cell b
6.3200
Å
Cell c
9.1728
Å
α angle
74.32
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NiH12(SO7)2
Ni
2.00 · 3.4%
H
24.00 · 41.4%
S
4.00 · 6.9%
O
28.00 · 48.3%
Energy & Stability
Energy above hull
0.0684
eV/atom
Formation energy
-1.4484
eV/atom
Corrected total energy
-328.6708
eV
Raw total energy
-302.0248
eV
Electronic Structure
Indirect band gap
0.0872
eV
Direct band gap
0.0872
eV
DOS at Fermi level
17.9496
Total magnetisation
7.0954
μB
Additional Information
Prototype ID
AB2C12D14_3_spg14
Decomposition
H18SO12 H10SO8 NiH2SO5 SO12
Computed at
2023-06-10 09:26:24.494363
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: agm005242597).
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 agm005242597
data_agm005242597
_cell_length_a 12.56434
_cell_length_b 6.32004
_cell_length_c 9.17277
_cell_angle_alpha 74.32017
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 701.27823
_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 0.00000 1.00000
Ni2 Ni 0.50000 0.00000 0.50000 1.00000
H1 H 0.81061 0.03055 0.12601 1.00000
H2 H 0.86293 0.67542 0.02385 1.00000
H3 H 0.05301 0.33164 0.10340 1.00000
H4 H 0.39384 0.04241 0.24074 1.00000
H5 H 0.61933 0.08885 0.24870 1.00000
H6 H 0.08339 0.68514 0.21880 1.00000
H7 H 0.58339 0.31486 0.28120 1.00000
H8 H 0.11933 0.91115 0.25130 1.00000
H9 H 0.89384 0.95759 0.25926 1.00000
H10 H 0.55301 0.66836 0.39660 1.00000
H11 H 0.36293 0.32458 0.47615 1.00000
H12 H 0.31061 0.96945 0.37399 1.00000
H13 H 0.68939 0.03055 0.62601 1.00000
H14 H 0.63707 0.67542 0.52385 1.00000
H15 H 0.44699 0.33164 0.60340 1.00000
H16 H 0.10616 0.04241 0.74074 1.00000
H17 H 0.88067 0.08885 0.74870 1.00000
H18 H 0.41661 0.68514 0.71880 1.00000
H19 H 0.91661 0.31486 0.78120 1.00000
H20 H 0.38067 0.91115 0.75130 1.00000
H21 H 0.60616 0.95759 0.75926 1.00000
H22 H 0.94699 0.66836 0.89660 1.00000
H23 H 0.13707 0.32458 0.97615 1.00000
H24 H 0.18939 0.96945 0.87399 1.00000
S1 S 0.63516 0.73830 0.09442 1.00000
S2 S 0.13516 0.26170 0.40558 1.00000
S3 S 0.86484 0.73830 0.59442 1.00000
S4 S 0.36484 0.26170 0.90558 1.00000
O1 O 0.42123 0.22177 0.05451 1.00000
O2 O 0.93854 0.70364 0.99502 1.00000
O3 O 0.88581 0.04393 0.15293 1.00000
O4 O 0.72781 0.60148 0.07013 1.00000
O5 O 0.67086 0.94614 0.12239 1.00000
O6 O 0.10087 0.84090 0.17046 1.00000
O7 O 0.56752 0.60919 0.21811 1.00000
O8 O 0.06752 0.39081 0.28189 1.00000
O9 O 0.60087 0.15910 0.32954 1.00000
O10 O 0.17086 0.05386 0.37761 1.00000
O11 O 0.22781 0.39852 0.42987 1.00000
O12 O 0.38581 0.95607 0.34707 1.00000
O13 O 0.43854 0.29636 0.50498 1.00000
O14 O 0.92123 0.77823 0.44549 1.00000
O15 O 0.07877 0.22177 0.55451 1.00000
O16 O 0.56146 0.70364 0.49502 1.00000
O17 O 0.61419 0.04393 0.65293 1.00000
O18 O 0.77219 0.60148 0.57013 1.00000
O19 O 0.82914 0.94614 0.62239 1.00000
O20 O 0.39913 0.84090 0.67046 1.00000
O21 O 0.93248 0.60919 0.71811 1.00000
O22 O 0.43248 0.39081 0.78189 1.00000
O23 O 0.89913 0.15910 0.82954 1.00000
O24 O 0.32914 0.05386 0.87761 1.00000
O25 O 0.27219 0.39852 0.92987 1.00000
O26 O 0.11419 0.95607 0.84707 1.00000
O27 O 0.06146 0.29636 0.00498 1.00000
O28 O 0.57877 0.77823 0.94549 1.00000
