NiH16(ClO8)2
Alexandria ALEXAlex-ID: agm003280263 · Space group: P2_1/c (#14)
Basic Information
Formula
NiH16(ClO8)2
Alex-ID
agm003280263
Elements
4
Sites
70
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
745.74
ų
Cell a
6.3763
Å
Cell b
9.0113
Å
Cell c
14.4089
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.75
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NiH16(ClO8)2
Ni
2.00 · 2.9%
H
32.00 · 45.7%
Cl
4.00 · 5.7%
O
32.00 · 45.7%
Energy & Stability
Energy above hull
0.0094
eV/atom
Formation energy
-1.1373
eV/atom
Corrected total energy
-358.5308
eV
Raw total energy
-331.7296
eV
Electronic Structure
Indirect band gap
4.7623
eV
Direct band gap
5.0322
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9537
μB
Additional Information
Prototype ID
AB2C16D16_5_spg14
Decomposition
NiH12(ClO7)2 H2O
Computed at
2022-05-31 00:56:42.843248
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: agm003280263).
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 agm003280263
data_agm003280263
_cell_length_a 6.37633
_cell_length_b 9.01134
_cell_length_c 14.40891
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 115.74599
_cell_volume 745.73633
_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 0.00000 0.00000 0.00000 1.00000
H1 H 0.00495 0.86061 0.16419 1.00000
H2 H 0.05425 0.77671 0.58857 1.00000
H3 H 0.08468 0.74262 0.36586 1.00000
H4 H 0.00495 0.36061 0.33581 1.00000
H5 H 0.05425 0.27671 0.91143 1.00000
H6 H 0.37376 0.97389 0.92533 1.00000
H7 H 0.32226 0.58826 0.14404 1.00000
H8 H 0.08468 0.24262 0.13414 1.00000
H9 H 0.31076 0.71440 0.38661 1.00000
H10 H 0.32782 0.58407 0.03635 1.00000
H11 H 0.42733 0.66544 0.57234 1.00000
H12 H 0.37376 0.47389 0.57467 1.00000
H13 H 0.32226 0.08826 0.35596 1.00000
H14 H 0.31076 0.21440 0.11339 1.00000
H15 H 0.57267 0.83456 0.07234 1.00000
H16 H 0.67218 0.91593 0.53635 1.00000
H17 H 0.32782 0.08407 0.46365 1.00000
H18 H 0.42733 0.16544 0.92766 1.00000
H19 H 0.68924 0.78560 0.88661 1.00000
H20 H 0.67774 0.91174 0.64404 1.00000
H21 H 0.62624 0.52611 0.42533 1.00000
H22 H 0.57267 0.33456 0.42766 1.00000
H23 H 0.67218 0.41593 0.96365 1.00000
H24 H 0.68924 0.28560 0.61339 1.00000
H25 H 0.91532 0.75738 0.86586 1.00000
H26 H 0.67774 0.41174 0.85596 1.00000
H27 H 0.62624 0.02611 0.07467 1.00000
H28 H 0.94575 0.72329 0.08857 1.00000
H29 H 0.99505 0.63939 0.66419 1.00000
H30 H 0.91532 0.25738 0.63414 1.00000
H31 H 0.94575 0.22329 0.41143 1.00000
H32 H 0.99505 0.13939 0.83581 1.00000
Cl1 Cl 0.22538 0.60716 0.83256 1.00000
Cl2 Cl 0.22538 0.10716 0.66744 1.00000
Cl3 Cl 0.77462 0.89284 0.33256 1.00000
Cl4 Cl 0.77462 0.39284 0.16744 1.00000
O1 O 0.03574 0.84208 0.09942 1.00000
O2 O 0.01641 0.62111 0.79609 1.00000
O3 O 0.15772 0.01064 0.58132 1.00000
O4 O 0.15903 0.69967 0.41135 1.00000
O5 O 0.03574 0.34208 0.40058 1.00000
O6 O 0.01641 0.12111 0.70391 1.00000
O7 O 0.15772 0.51064 0.91868 1.00000
O8 O 0.40435 0.77332 0.85389 1.00000
O9 O 0.42531 0.63305 0.09096 1.00000
O10 O 0.33077 0.55397 0.54495 1.00000
O11 O 0.15903 0.19967 0.08865 1.00000
O12 O 0.30836 0.52842 0.76461 1.00000
O13 O 0.69164 0.97158 0.26461 1.00000
O14 O 0.66923 0.94603 0.04495 1.00000
O15 O 0.57469 0.86695 0.59096 1.00000
O16 O 0.40435 0.27332 0.64611 1.00000
O17 O 0.59565 0.72668 0.35389 1.00000
O18 O 0.42531 0.13305 0.40904 1.00000
O19 O 0.33077 0.05397 0.95505 1.00000
O20 O 0.30836 0.02842 0.73539 1.00000
O21 O 0.69164 0.47158 0.23539 1.00000
O22 O 0.84097 0.80033 0.91135 1.00000
O23 O 0.66923 0.44603 0.45505 1.00000
O24 O 0.57469 0.36695 0.90904 1.00000
O25 O 0.59565 0.22668 0.14611 1.00000
O26 O 0.84228 0.48936 0.08132 1.00000
O27 O 0.98359 0.87889 0.29609 1.00000
O28 O 0.96426 0.65792 0.59942 1.00000
O29 O 0.84097 0.30033 0.58865 1.00000
O30 O 0.84228 0.98936 0.41868 1.00000
O31 O 0.98359 0.37889 0.20391 1.00000
O32 O 0.96426 0.15792 0.90058 1.00000
