Navigation

HEAS Data Platform · Materials Science Database

Ac6Ni2HCl2

Alexandria ALEX

Alex-ID: agm006473370 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ni2HCl2
Alex-ID
agm006473370
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.33
ų
Cell a
7.3654
Å
Cell b
7.3654
Å
Cell c
7.6284
Å
α angle
80.02
°
β angle
80.02
°
γ angle
119.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ni2HCl2
Ac
6.00 · 54.5%
Ni
2.00 · 18.2%
H
1.00 · 9.1%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1030
eV/atom
Formation energy
-0.8016
eV/atom
Corrected total energy
-50.7834
eV
Raw total energy
-50.7834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5832
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ac2Ni AcH2 AcCl3 Ac

Computed at

2024-03-01 05:25:13.261108

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: agm006473370).

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 agm006473370
data_agm006473370
_cell_length_a     7.36544
_cell_length_b     7.36544
_cell_length_c     7.62840
_cell_angle_alpha  80.02416
_cell_angle_beta   80.02416
_cell_angle_gamma  119.22267
_cell_volume       339.33086
_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
  Ac1 Ac 0.72669 0.72669 0.75903 1.00000
  Ac2 Ac 0.40021 0.08158 0.78377 1.00000
  Ac3 Ac 0.27331 0.27331 0.24097 1.00000
  Ac4 Ac 0.08158 0.40021 0.78377 1.00000
  Ac5 Ac 0.59979 0.91842 0.21623 1.00000
  Ac6 Ac 0.91842 0.59979 0.21623 1.00000
  Ni1 Ni 0.66945 0.33055 0.00000 1.00000
  Ni2 Ni 0.33055 0.66945 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17899 0.82101 0.50000 1.00000
  Cl2 Cl 0.82101 0.17899 0.50000 1.00000
Get direct link