Navigation

HEAS Data Platform · Materials Science Database

NiH7Cl2

Alexandria ALEX

Alex-ID: agm006200775 · Space group: P1 (#1)

Basic Information

Formula
NiH7Cl2
Alex-ID
agm006200775
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.71
ų
Cell a
6.5472
Å
Cell b
5.8574
Å
Cell c
5.7038
Å
α angle
124.52
°
β angle
49.69
°
γ angle
107.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiH7Cl2
H
7.00 · 70.0%
Ni
1.00 · 10.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-0.3212
eV/atom
Corrected total energy
-34.1818
eV
Raw total energy
-34.1818
eV

Electronic Structure

Indirect band gap
0.9561
eV
Direct band gap
1.0908
eV
DOS at Fermi level
-0.0210
Total magnetisation
1.0063
μB

Additional Information

Prototype ID

AB2C7_764_spg2

Decomposition

H3Cl NiH

Computed at

2024-02-01 08:12:29

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: agm006200775).

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 agm006200775
data_agm006200775
_cell_length_a     6.54722
_cell_length_b     5.85741
_cell_length_c     5.70382
_cell_angle_alpha  124.51926
_cell_angle_beta   49.68660
_cell_angle_gamma  107.61873
_cell_volume       136.71298
_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
  H1 H 0.95517 0.95013 0.58599 1.00000
  H2 H 0.80398 0.03284 0.72390 1.00000
  H3 H 0.65517 0.31844 0.44479 1.00000
  H4 H 0.07629 0.38488 0.96769 1.00000
  H5 H 0.43861 0.84454 0.47621 1.00000
  H6 H 0.58177 0.31115 0.36453 1.00000
  H7 H 0.96947 0.42025 0.96684 1.00000
  Ni1 Ni 0.86657 0.10777 0.00013 1.00000
  Cl1 Cl 0.24166 0.97518 0.88311 1.00000
  Cl2 Cl 0.64370 0.71221 0.05497 1.00000
Get direct link