Navigation

HEAS Data Platform · Materials Science Database

Ni5(HCl)2

Alexandria ALEX

Alex-ID: agm006353262 · Space group: P1 (#1)

Basic Information

Formula
Ni5(HCl)2
Alex-ID
agm006353262
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
213.84
ų
Cell a
4.2812
Å
Cell b
4.4672
Å
Cell c
11.2945
Å
α angle
95.86
°
β angle
95.54
°
γ angle
90.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni5(HCl)2
Ni
10.00 · 55.6%
H
4.00 · 22.2%
Cl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2916
eV/atom
Formation energy
-0.0991
eV/atom
Corrected total energy
-77.5977
eV
Raw total energy
-77.5977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
20.8311
Total magnetisation
7.7048
μB

Additional Information

Prototype ID

A2B2C5_2122_spg1

Decomposition

HCl Ni

Computed at

2024-07-09 16:51:25.570722

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: agm006353262).

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 agm006353262
data_agm006353262
_cell_length_a     4.28124
_cell_length_b     4.46724
_cell_length_c     11.29448
_cell_angle_alpha  95.86101
_cell_angle_beta   95.54060
_cell_angle_gamma  90.53893
_cell_volume       213.83678
_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 0.03506 0.05556 0.59740 1.00000
  Ni2 Ni 0.54424 0.41218 0.59755 1.00000
  Ni3 Ni 0.45139 0.33460 0.15903 1.00000
  Ni4 Ni 0.90050 0.90905 0.15917 1.00000
  Ni5 Ni 0.59455 0.46290 0.81342 1.00000
  Ni6 Ni 0.09513 0.11638 0.81271 1.00000
  Ni7 Ni 0.97336 0.45629 0.28832 1.00000
  Ni8 Ni 0.44477 0.85441 0.28816 1.00000
  Ni9 Ni 0.07245 0.59496 0.70908 1.00000
  Ni10 Ni 0.56373 0.93018 0.70921 1.00000
  H1 H 0.69983 0.14602 0.25278 1.00000
  H2 H 0.34569 0.78683 0.80614 1.00000
  H3 H 0.18510 0.63165 0.19555 1.00000
  H4 H 0.81592 0.26171 0.70452 1.00000
  Cl1 Cl 0.14256 0.07875 0.00813 1.00000
  Cl2 Cl 0.63693 0.57856 0.01046 1.00000
  Cl3 Cl 0.24594 0.19136 0.43063 1.00000
  Cl4 Cl 0.75285 0.69860 0.45773 1.00000
Get direct link