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CoNi5(GeS4)2

Alexandria ALEX

Alex-ID: agm010310331 · Space group: P1 (#1)

Basic Information

Formula
CoNi5(GeS4)2
Alex-ID
agm010310331
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
273.48
ų
Cell a
5.1535
Å
Cell b
6.3160
Å
Cell c
9.6304
Å
α angle
77.32
°
β angle
74.49
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi5(GeS4)2
Co
1.00 · 6.3%
Ni
5.00 · 31.3%
Ge
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.6475
eV/atom
Corrected total energy
-88.6574
eV
Raw total energy
-83.3497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
13.2197
Total magnetisation
0.8689
μB

Additional Information

Prototype ID

AB2C5D8_51_spg1

Decomposition

Co4Ni5S12 NiS GeS2 NiGeS

Computed at

2024-03-11 11:33:54.890390

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: agm010310331).

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 agm010310331
data_agm010310331
_cell_length_a     5.15349
_cell_length_b     6.31596
_cell_length_c     9.63044
_cell_angle_alpha  77.31609
_cell_angle_beta   74.49127
_cell_angle_gamma  65.86708
_cell_volume       273.47589
_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 0.75326 0.62524 0.87547 1.00000
  Ni1 Ni 0.74754 0.12598 0.37384 1.00000
  Ni2 Ni 0.25146 0.37504 0.12418 1.00000
  Ni3 Ni 0.24810 0.87352 0.62654 1.00000
  Ni4 Ni 0.00015 0.00048 0.99885 1.00000
  Ni5 Ni 0.99702 0.49988 0.50071 1.00000
  Ge1 Ge 0.49733 0.75093 0.25118 1.00000
  Ge2 Ge 0.50397 0.24846 0.74926 1.00000
  S1 S 0.63314 0.31955 0.94636 1.00000
  S2 S 0.62850 0.81703 0.44720 1.00000
  S3 S 0.10471 0.57717 0.68549 1.00000
  S4 S 0.10711 0.07802 0.18436 1.00000
  S5 S 0.36643 0.42390 0.31549 1.00000
  S6 S 0.37406 0.91789 0.81605 1.00000
  S7 S 0.89282 0.68411 0.05305 1.00000
  S8 S 0.89440 0.18281 0.55196 1.00000
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