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Cs2CoI4

Alexandria ALEX

Alex-ID: agm014247007 · Space group: P2_1/m (#11)

Basic Information

Formula
Cs2CoI4
Alex-ID
agm014247007
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
700.89
ų
Cell a
8.0469
Å
Cell b
8.3266
Å
Cell c
11.0646
Å
α angle
90.00
°
β angle
109.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CoI4
Cs
4.00 · 28.6%
Co
2.00 · 14.3%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9286
eV/atom
Corrected total energy
-43.0743
eV
Raw total energy
-43.0743
eV

Electronic Structure

Indirect band gap
0.6788
eV
Direct band gap
0.6988
eV
DOS at Fermi level
-0.6993
Total magnetisation
6.0003
μB

Additional Information

Prototype ID

AB2C4_206_spg11

Decomposition

Cs2CoI4

Computed at

2024-12-10 17:28:25

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: agm014247007).

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 agm014247007
data_agm014247007
_cell_length_a     8.04689
_cell_length_b     8.32665
_cell_length_c     11.06460
_cell_angle_alpha  90.00000
_cell_angle_beta   109.02115
_cell_angle_gamma  90.00000
_cell_volume       700.88836
_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
  Cs1 Cs 0.29396 0.25713 0.46265 1.00000
  Cs2 Cs 0.19675 0.25876 0.91456 1.00000
  Cs3 Cs 0.80325 0.75876 0.08544 1.00000
  Cs4 Cs 0.70604 0.75713 0.53735 1.00000
  Co1 Co 0.68626 0.25518 0.28142 1.00000
  Co2 Co 0.31374 0.75518 0.71858 1.00000
  I1 I 0.83896 0.25427 0.52795 1.00000
  I2 I 0.90095 0.25411 0.15037 1.00000
  I3 I 0.48513 0.50464 0.22161 1.00000
  I4 I 0.16104 0.75427 0.47205 1.00000
  I5 I 0.51841 0.50813 0.77921 1.00000
  I6 I 0.09905 0.75411 0.84963 1.00000
  I7 I 0.51487 0.00464 0.77839 1.00000
  I8 I 0.48159 0.00813 0.22079 1.00000
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