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Ac6Ni3Cl2

Alexandria ALEX

Alex-ID: agm005605205 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Ni3Cl2
Alex-ID
agm005605205
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
364.01
ų
Cell a
7.4889
Å
Cell b
7.5034
Å
Cell c
7.8679
Å
α angle
81.04
°
β angle
71.82
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Ni3Cl2
Ac
6.00 · 54.5%
Ni
3.00 · 27.3%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.8204
eV/atom
Corrected total energy
-53.5349
eV
Raw total energy
-53.5349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
8.4396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Ac2Ni AcNi AcCl3

Computed at

2023-06-12 09:44:59.388091

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: agm005605205).

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 agm005605205
data_agm005605205
_cell_length_a     7.48892
_cell_length_b     7.50339
_cell_length_c     7.86791
_cell_angle_alpha  81.04444
_cell_angle_beta   71.82391
_cell_angle_gamma  60.06379
_cell_volume       364.01193
_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 0.40363 0.67440 0.78823 1.00000
  Ac2 Ac 0.72900 0.00000 0.78638 1.00000
  Ac3 Ac 0.07802 0.32560 0.78823 1.00000
  Ac4 Ac 0.27100 0.00000 0.21362 1.00000
  Ac5 Ac 0.59637 0.32560 0.21177 1.00000
  Ac6 Ac 0.92198 0.67440 0.21177 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.33042 0.33916 0.00000 1.00000
  Ni3 Ni 0.66958 0.66084 0.00000 1.00000
  Cl1 Cl 0.16802 0.66397 0.50000 1.00000
  Cl2 Cl 0.83198 0.33603 0.50000 1.00000
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