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Ac6Co(NiCl)2

Alexandria ALEX

Alex-ID: agm004587993 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6Co(NiCl)2
Alex-ID
agm004587993
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.42
ų
Cell a
7.4599
Å
Cell b
7.4599
Å
Cell c
7.9680
Å
α angle
98.78
°
β angle
98.78
°
γ angle
120.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Co(NiCl)2
Ac
6.00 · 54.5%
Co
1.00 · 9.1%
Ni
2.00 · 18.2%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.7941
eV/atom
Corrected total energy
-54.5854
eV
Raw total energy
-54.5854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ac2Ni Ac2Co2Cl AcCl3 Ac

Computed at

2022-06-23 12:59:22.530224

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: agm004587993).

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 agm004587993
data_agm004587993
_cell_length_a     7.45985
_cell_length_b     7.45985
_cell_length_c     7.96799
_cell_angle_alpha  98.78206
_cell_angle_beta   98.78206
_cell_angle_gamma  120.52327
_cell_volume       363.42382
_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 0.73754 0.73754 0.70948 1.00000
  Ac2 Ac 0.07489 0.39585 0.70763 1.00000
  Ac3 Ac 0.26246 0.26246 0.29052 1.00000
  Ac4 Ac 0.39585 0.07489 0.70763 1.00000
  Ac5 Ac 0.92511 0.60415 0.29237 1.00000
  Ac6 Ac 0.60415 0.92511 0.29237 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.33018 0.66982 0.50000 1.00000
  Ni2 Ni 0.66982 0.33018 0.50000 1.00000
  Cl1 Cl 0.83200 0.16800 0.00000 1.00000
  Cl2 Cl 0.16800 0.83200 0.00000 1.00000
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