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Ac8Co6Cl

Alexandria ALEX

Alex-ID: agm072565321 · Space group: R-3 (#148)

Basic Information

Formula
Ac8Co6Cl
Alex-ID
agm072565321
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
453.72
ų
Cell a
7.6853
Å
Cell b
7.6853
Å
Cell c
7.6853
Å
α angle
91.01
°
β angle
91.01
°
γ angle
91.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Co6Cl
Ac
8.00 · 53.3%
Co
6.00 · 40.0%
Cl
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-0.1699
eV/atom
Corrected total energy
-79.4123
eV
Raw total energy
-79.4123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
15.8309
Total magnetisation
3.5175
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Ac3Co Ac2Co2Cl AcCo

Computed at

2024-10-05 17:52:06.134098

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: agm072565321).

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 agm072565321
data_agm072565321
_cell_length_a     7.68533
_cell_length_b     7.68533
_cell_length_c     7.68533
_cell_angle_alpha  91.00536
_cell_angle_beta   91.00536
_cell_angle_gamma  91.00536
_cell_volume       453.71661
_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 0.23134 0.23134 0.23134 1.00000
  Ac2 Ac 0.76866 0.76866 0.76866 1.00000
  Ac3 Ac 0.10172 0.38395 0.71420 1.00000
  Ac4 Ac 0.71420 0.10172 0.38395 1.00000
  Ac5 Ac 0.38395 0.71420 0.10172 1.00000
  Ac6 Ac 0.89828 0.61605 0.28580 1.00000
  Ac7 Ac 0.28580 0.89828 0.61605 1.00000
  Ac8 Ac 0.61605 0.28580 0.89828 1.00000
  Co1 Co 0.55256 0.42826 0.28905 1.00000
  Co2 Co 0.28905 0.55256 0.42826 1.00000
  Co3 Co 0.42826 0.28905 0.55256 1.00000
  Co4 Co 0.44744 0.57174 0.71095 1.00000
  Co5 Co 0.71095 0.44744 0.57174 1.00000
  Co6 Co 0.57174 0.71095 0.44744 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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