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CoAgCl4

Alexandria ALEX

Alex-ID: agm005757777 · Space group: P-42c (#112)

Basic Information

Formula
CoAgCl4
Alex-ID
agm005757777
Elements
3
Sites
12
Space group
P-42c (#112)
Crystal system
tetragonal
Volume
371.07
ų
Cell a
5.9236
Å
Cell b
5.9236
Å
Cell c
10.5750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAgCl4
Co
2.00 · 16.7%
Ag
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.8966
eV/atom
Corrected total energy
-40.7404
eV
Raw total energy
-40.7404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.5079
Total magnetisation
8.0130
μB

Additional Information

Prototype ID

ABC4_173_spg112

Decomposition

CoCl3 AgCl

Computed at

2023-07-27 21:27:44.306202

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: agm005757777).

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 agm005757777
data_agm005757777
_cell_length_a     5.92363
_cell_length_b     5.92363
_cell_length_c     10.57503
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99998
_cell_angle_gamma  89.99999
_cell_volume       371.07081
_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
  Co1 Co 0.00000 0.50000 0.25000 1.00000
  Co2 Co 0.50000 0.00000 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.28834 0.21968 0.86715 1.00000
  Cl2 Cl 0.71166 0.78032 0.86715 1.00000
  Cl3 Cl 0.21968 0.28834 0.36715 1.00000
  Cl4 Cl 0.28834 0.78032 0.63285 1.00000
  Cl5 Cl 0.71166 0.21968 0.63285 1.00000
  Cl6 Cl 0.21968 0.71166 0.13285 1.00000
  Cl7 Cl 0.78032 0.28834 0.13285 1.00000
  Cl8 Cl 0.78032 0.71166 0.36715 1.00000
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