Navigation

HEAS Data Platform · Materials Science Database

Ac8Co3I4Cl

Alexandria ALEX

Alex-ID: agm004736655 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Co3I4Cl
Alex-ID
agm004736655
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
566.81
ų
Cell a
8.7210
Å
Cell b
9.9684
Å
Cell c
8.7278
Å
α angle
116.01
°
β angle
119.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Co3I4Cl
Ac
8.00 · 50.0%
Co
3.00 · 18.8%
I
4.00 · 25.0%
Cl
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.7918
eV/atom
Corrected total energy
-74.3619
eV
Raw total energy
-74.3619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0641
eV
DOS at Fermi level
8.1223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Ac3CoI3 Ac2CoI AcCl3 Ac

Computed at

2023-02-12 02:48:30.528916

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: agm004736655).

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 agm004736655
data_agm004736655
_cell_length_a     8.72095
_cell_length_b     9.96842
_cell_length_c     8.72779
_cell_angle_alpha  116.01075
_cell_angle_beta   119.97410
_cell_angle_gamma  90.00000
_cell_volume       566.81430
_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 0.24167 0.68749 0.94586 1.00000
  Ac2 Ac 0.24161 0.68755 0.48321 1.00000
  Ac3 Ac 0.27361 0.32152 0.54722 1.00000
  Ac4 Ac 0.70419 0.68749 0.94586 1.00000
  Ac5 Ac 0.29581 0.31251 0.05414 1.00000
  Ac6 Ac 0.72639 0.67848 0.45278 1.00000
  Ac7 Ac 0.75839 0.31245 0.51679 1.00000
  Ac8 Ac 0.75833 0.31251 0.05414 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
Get direct link