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Co(AuI3)2

Alexandria ALEX

Alex-ID: agm005759454 · Space group: P2_1/c (#14)

Basic Information

Formula
Co(AuI3)2
Alex-ID
agm005759454
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
658.54
ų
Cell a
7.1933
Å
Cell b
7.4724
Å
Cell c
12.5246
Å
α angle
90.00
°
β angle
101.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(AuI3)2
Co
2.00 · 11.1%
Au
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
0.0107
eV/atom
Corrected total energy
-45.7668
eV
Raw total energy
-45.7668
eV

Electronic Structure

Indirect band gap
0.0084
eV
Direct band gap
0.0501
eV
DOS at Fermi level
14.9563
Total magnetisation
2.5944
μB

Additional Information

Prototype ID

AB2C6_639_spg14

Decomposition

AuI3 AuI CoI3

Computed at

2023-07-06 23:00:41.828161

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: agm005759454).

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 agm005759454
data_agm005759454
_cell_length_a     7.19330
_cell_length_b     7.47237
_cell_length_c     12.52458
_cell_angle_alpha  90.00000
_cell_angle_beta   101.98095
_cell_angle_gamma  90.00000
_cell_volume       658.54342
_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 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.99383 0.63001 0.83415 1.00000
  Au2 Au 0.50617 0.13001 0.66585 1.00000
  Au3 Au 0.49383 0.86999 0.33415 1.00000
  Au4 Au 0.00617 0.36999 0.16585 1.00000
  I1 I 0.15001 0.04820 0.25441 1.00000
  I2 I 0.16438 0.28985 0.57192 1.00000
  I3 I 0.19734 0.32802 0.92177 1.00000
  I4 I 0.30266 0.82802 0.57823 1.00000
  I5 I 0.33562 0.78985 0.92808 1.00000
  I6 I 0.34999 0.54820 0.24559 1.00000
  I7 I 0.84999 0.95180 0.74559 1.00000
  I8 I 0.83562 0.71015 0.42808 1.00000
  I9 I 0.80266 0.67198 0.07823 1.00000
  I10 I 0.69734 0.17198 0.42177 1.00000
  I11 I 0.66438 0.21015 0.07192 1.00000
  I12 I 0.65001 0.45180 0.75441 1.00000
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