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Co2Rh(AuS2)3

Alexandria ALEX

Alex-ID: agm044882882 · Space group: C2/m (#12)

Basic Information

Formula
Co2Rh(AuS2)3
Alex-ID
agm044882882
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.87
ų
Cell a
5.9761
Å
Cell b
5.9761
Å
Cell c
7.2306
Å
α angle
82.06
°
β angle
97.94
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Rh(AuS2)3
Co
2.00 · 16.7%
Rh
1.00 · 8.3%
Au
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.6647
eV/atom
Corrected total energy
-64.1723
eV
Raw total energy
-60.1915
eV

Electronic Structure

Indirect band gap
0.4478
eV
Direct band gap
0.7089
eV
DOS at Fermi level
0.0436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

RhAuS2 CoAuS2

Computed at

2024-12-09 19:33:09

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: agm044882882).

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 agm044882882
data_agm044882882
_cell_length_a     5.97615
_cell_length_b     5.97615
_cell_length_c     7.23056
_cell_angle_alpha  82.06131
_cell_angle_beta   97.93869
_cell_angle_gamma  59.97344
_cell_volume       214.87204
_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 0.66686 0.66686 0.50000 1.00000
  Co2 Co 0.33314 0.33314 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.82101 0.82101 0.00000 1.00000
  Au2 Au 0.17899 0.17899 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  S1 S 0.70881 0.94448 0.66398 1.00000
  S2 S 0.59930 0.40070 0.33585 1.00000
  S3 S 0.29119 0.05552 0.33602 1.00000
  S4 S 0.05552 0.29119 0.66398 1.00000
  S5 S 0.40070 0.59930 0.66415 1.00000
  S6 S 0.94448 0.70881 0.33602 1.00000
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