NiH14C2N10(ClO3)2
Alexandria ALEXAlex-ID: agm005258619 · Space group: P2_1/c (#14)
Basic Information
Formula
NiH14C2N10(ClO3)2
Alex-ID
agm005258619
Elements
6
Sites
70
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
720.76
ų
Cell a
7.9270
Å
Cell b
12.9571
Å
Cell c
8.0300
Å
α angle
90.00
°
β angle
119.09
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NiH14C2N10(ClO3)2
Ni
2.00 · 2.9%
H
28.00 · 40.0%
C
4.00 · 5.7%
N
20.00 · 28.6%
Cl
4.00 · 5.7%
O
12.00 · 17.1%
Energy & Stability
Energy above hull
0.2441
eV/atom
Formation energy
-0.6680
eV/atom
Corrected total energy
-409.4962
eV
Raw total energy
-396.7407
eV
Electronic Structure
Indirect band gap
3.1275
eV
Direct band gap
3.1275
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9037
μB
Additional Information
Prototype ID
AB2C2D6E10F14_0_spg14
Decomposition
NiN2 H5CNO3 Ni(NCl)2 H4NCl N2
Computed at
2024-10-19 19:52:06
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: agm005258619).
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 agm005258619
data_agm005258619
_cell_length_a 7.92700
_cell_length_b 12.95710
_cell_length_c 8.03003
_cell_angle_alpha 90.00000
_cell_angle_beta 119.08637
_cell_angle_gamma 90.00000
_cell_volume 720.75836
_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 0.50000 0.00000 1.00000
H1 H 0.28573 0.86267 0.65942 1.00000
H2 H 0.28573 0.63733 0.15942 1.00000
H3 H 0.71427 0.13733 0.34058 1.00000
H4 H 0.71427 0.36267 0.84058 1.00000
H5 H 0.26676 0.05378 0.09733 1.00000
H6 H 0.26676 0.44622 0.59733 1.00000
H7 H 0.73324 0.94622 0.90267 1.00000
H8 H 0.73324 0.55378 0.40267 1.00000
H9 H 0.10362 0.81233 0.46681 1.00000
H10 H 0.10362 0.68767 0.96681 1.00000
H11 H 0.89638 0.18767 0.53319 1.00000
H12 H 0.89638 0.31233 0.03319 1.00000
H13 H 0.36465 0.83955 0.40516 1.00000
H14 H 0.36465 0.66045 0.90516 1.00000
H15 H 0.63535 0.16045 0.59484 1.00000
H16 H 0.63535 0.33955 0.09484 1.00000
H17 H 0.39775 0.22240 0.64591 1.00000
H18 H 0.39775 0.27760 0.14591 1.00000
H19 H 0.60225 0.77760 0.35409 1.00000
H20 H 0.60225 0.72240 0.85409 1.00000
H21 H 0.42835 0.94981 0.20766 1.00000
H22 H 0.42835 0.55019 0.70766 1.00000
H23 H 0.57165 0.05019 0.79234 1.00000
H24 H 0.57165 0.44981 0.29234 1.00000
H25 H 0.41721 0.29965 0.50405 1.00000
H26 H 0.41721 0.20035 0.00405 1.00000
H27 H 0.58279 0.70035 0.49595 1.00000
H28 H 0.58279 0.79965 0.99595 1.00000
C1 C 0.22665 0.97909 0.29505 1.00000
C2 C 0.22665 0.52091 0.79505 1.00000
C3 C 0.77335 0.02091 0.70495 1.00000
C4 C 0.77335 0.47909 0.20495 1.00000
N1 N 0.18395 0.87871 0.52090 1.00000
N2 N 0.18395 0.62129 0.02090 1.00000
N3 N 0.81605 0.12129 0.47910 1.00000
N4 N 0.81605 0.37871 0.97910 1.00000
N5 N 0.28065 0.89867 0.41580 1.00000
N6 N 0.28065 0.60133 0.91580 1.00000
N7 N 0.71935 0.10133 0.58420 1.00000
N8 N 0.71935 0.39867 0.08420 1.00000
N9 N 0.31005 0.99205 0.18740 1.00000
N10 N 0.31005 0.50795 0.68740 1.00000
N11 N 0.68995 0.00795 0.81260 1.00000
N12 N 0.68995 0.49205 0.31260 1.00000
N13 N 0.08907 0.04182 0.29884 1.00000
N14 N 0.08907 0.45818 0.79884 1.00000
N15 N 0.91093 0.95818 0.70116 1.00000
N16 N 0.91093 0.54182 0.20116 1.00000
N17 N 0.02706 0.12672 0.18672 1.00000
N18 N 0.02706 0.37328 0.68672 1.00000
N19 N 0.97294 0.87328 0.81328 1.00000
N20 N 0.97294 0.62672 0.31328 1.00000
Cl1 Cl 0.71588 0.90104 0.24510 1.00000
Cl2 Cl 0.71588 0.59896 0.74510 1.00000
Cl3 Cl 0.28412 0.09896 0.75490 1.00000
Cl4 Cl 0.28412 0.40104 0.25490 1.00000
O1 O 0.90869 0.18187 0.20648 1.00000
O2 O 0.90869 0.31813 0.70648 1.00000
O3 O 0.09131 0.81813 0.79352 1.00000
O4 O 0.09131 0.68187 0.29352 1.00000
O5 O 0.08167 0.14924 0.06797 1.00000
O6 O 0.08167 0.35076 0.56797 1.00000
O7 O 0.91833 0.85076 0.93203 1.00000
O8 O 0.91833 0.64924 0.43203 1.00000
O9 O 0.49306 0.25851 0.62083 1.00000
O10 O 0.49306 0.24149 0.12083 1.00000
O11 O 0.50694 0.74149 0.37917 1.00000
O12 O 0.50694 0.75851 0.87917 1.00000
