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Ac6Ni2HCl3

Alexandria ALEX

Alex-ID: agm007753398 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ni2HCl3
Alex-ID
agm007753398
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.50
ų
Cell a
11.0671
Å
Cell b
11.0671
Å
Cell c
9.0839
Å
α angle
59.29
°
β angle
59.29
°
γ angle
22.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ni2HCl3
Ac
6.00 · 50.0%
Ni
2.00 · 16.7%
H
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-1.0524
eV/atom
Corrected total energy
-55.8486
eV
Raw total energy
-55.8486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
10.4500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Ac2Ni AcH2 AcCl3 Ac

Computed at

2024-03-16 09:49:34.170433

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: agm007753398).

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 agm007753398
data_agm007753398
_cell_length_a     11.06712
_cell_length_b     11.06712
_cell_length_c     9.08394
_cell_angle_alpha  59.29135
_cell_angle_beta   59.29135
_cell_angle_gamma  22.03616
_cell_volume       356.49841
_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 0.64861 0.64861 0.29871 1.00000
  Ac2 Ac 0.32281 0.32281 0.29698 1.00000
  Ac3 Ac 0.35139 0.35139 0.70129 1.00000
  Ac4 Ac 0.99479 0.99479 0.28333 1.00000
  Ac5 Ac 0.00521 0.00521 0.71667 1.00000
  Ac6 Ac 0.67719 0.67719 0.70302 1.00000
  Ni1 Ni 0.16095 0.16095 0.50176 1.00000
  Ni2 Ni 0.83905 0.83905 0.49824 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.17874 0.17874 0.98298 1.00000
  Cl3 Cl 0.82126 0.82126 0.01702 1.00000
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