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Co2PtI8

Alexandria ALEX

Alex-ID: agm002265367 · Space group: C2/m (#12)

Basic Information

Formula
Co2PtI8
Alex-ID
agm002265367
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
458.20
ų
Cell a
6.8916
Å
Cell b
8.6312
Å
Cell c
8.6312
Å
α angle
63.63
°
β angle
85.72
°
γ angle
85.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2PtI8
I
8.00 · 72.7%
Co
2.00 · 18.2%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.0572
eV/atom
Corrected total energy
-33.3663
eV
Raw total energy
-33.3662
eV

Electronic Structure

Indirect band gap
0.1054
eV
Direct band gap
0.2596
eV
DOS at Fermi level
2.6094
Total magnetisation
6.0007
μB

Additional Information

Prototype ID

AB2C8_40_spg12

Decomposition

Pt3I8 Co3Pt CoI3

Computed at

2019-01-10 17:25:50

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: agm002265367).

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 agm002265367
data_agm002265367
_cell_length_a     6.89161
_cell_length_b     8.63125
_cell_length_c     8.63125
_cell_angle_alpha  63.62741
_cell_angle_beta   85.72169
_cell_angle_gamma  85.72169
_cell_volume       458.20471
_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
  I1 I 0.25163 0.71660 0.13144 1.00000
  I2 I 0.74837 0.86856 0.28340 1.00000
  I3 I 0.18103 0.15963 0.15963 1.00000
  I4 I 0.81897 0.84037 0.84037 1.00000
  I5 I 0.25163 0.13144 0.71660 1.00000
  I6 I 0.74837 0.28340 0.86856 1.00000
  I7 I 0.58305 0.33001 0.33001 1.00000
  I8 I 0.41695 0.66999 0.66999 1.00000
  Co1 Co 0.55054 0.16082 0.16082 1.00000
  Co2 Co 0.44946 0.83918 0.83918 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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