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CoPtCl2

Alexandria ALEX

Alex-ID: agm003999999 · Space group: Cm (#8)

Basic Information

Formula
CoPtCl2
Alex-ID
agm003999999
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
94.13
ų
Cell a
4.8005
Å
Cell b
4.8005
Å
Cell c
6.2358
Å
α angle
83.69
°
β angle
83.69
°
γ angle
41.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoPtCl2
Co
1.00 · 25.0%
Pt
1.00 · 25.0%
Cl
2.00 · 50.0%

Energy & Stability

Energy above hull
0.5088
eV/atom
Formation energy
-0.2073
eV/atom
Corrected total energy
-16.5487
eV
Raw total energy
-16.5487
eV

Electronic Structure

Indirect band gap
0.3170
eV
Direct band gap
0.3194
eV
DOS at Fermi level
0.8025
Total magnetisation
3.0070
μB

Additional Information

Prototype ID

ABC2_7035_spg8

Decomposition

Pt CoCl2

Computed at

2023-01-01 05:41:59

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: agm003999999).

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 agm003999999
data_agm003999999
_cell_length_a     4.80053
_cell_length_b     4.80053
_cell_length_c     6.23584
_cell_angle_alpha  83.69339
_cell_angle_beta   83.69339
_cell_angle_gamma  41.27009
_cell_volume       94.13400
_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 0.46399 0.46399 0.35219 1.00000
  Pt1 Pt 0.17227 0.17227 0.41812 1.00000
  Cl1 Cl 0.03891 0.03891 0.11208 1.00000
  Cl2 Cl 0.82483 0.82483 0.61760 1.00000
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