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Ac4CoCl5

Alexandria ALEX

Alex-ID: agm006123769 · Space group: Immm (#71)

Basic Information

Formula
Ac4CoCl5
Alex-ID
agm006123769
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
322.92
ų
Cell a
4.1812
Å
Cell b
8.6993
Å
Cell c
10.0946
Å
α angle
115.37
°
β angle
101.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4CoCl5
Ac
4.00 · 40.0%
Co
1.00 · 10.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-1.8959
eV/atom
Corrected total energy
-48.7855
eV
Raw total energy
-48.7855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2222
eV
DOS at Fermi level
3.3098
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C5_197_spg71

Decomposition

Ac2Co2Cl Ac AcCl3

Computed at

2023-10-10 23:27:28

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: agm006123769).

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 agm006123769
data_agm006123769
_cell_length_a     4.18121
_cell_length_b     8.69935
_cell_length_c     10.09462
_cell_angle_alpha  115.37428
_cell_angle_beta   101.95252
_cell_angle_gamma  90.00000
_cell_volume       322.92462
_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 0.67062 0.17017 0.34125 1.00000
  Ac2 Ac 0.99990 0.22033 0.99981 1.00000
  Ac3 Ac 0.32938 0.82983 0.65875 1.00000
  Ac4 Ac 0.00010 0.77967 0.00019 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17298 0.43543 0.34596 1.00000
  Cl2 Cl 0.17321 0.90928 0.34643 1.00000
  Cl3 Cl 0.82679 0.09072 0.65357 1.00000
  Cl4 Cl 0.50000 0.50000 0.00000 1.00000
  Cl5 Cl 0.82702 0.56457 0.65404 1.00000
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