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Co9Ni3Se16

Alexandria ALEX

Alex-ID: agm010444804 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Co9Ni3Se16
Alex-ID
agm010444804
Elements
3
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
481.89
ų
Cell a
12.0967
Å
Cell b
12.0967
Å
Cell c
12.0967
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co9Ni3Se16
Co
9.00 · 32.1%
Ni
3.00 · 10.7%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.3160
eV/atom
Corrected total energy
-146.1646
eV
Raw total energy
-146.1646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0833
Total magnetisation
0.0049
μB

Additional Information

Prototype ID

A3B9C16_7_spg160

Decomposition

Co2NiSe4 Co9Se8 CoSe2

Computed at

2024-08-26 12:12:23.164222

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: agm010444804).

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 agm010444804
data_agm010444804
_cell_length_a     12.09675
_cell_length_b     12.09675
_cell_length_c     12.09675
_cell_angle_alpha  33.56203
_cell_angle_beta   33.56203
_cell_angle_gamma  33.56203
_cell_volume       481.89268
_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 0.75037 0.75037 0.75037 1.00000
  Co2 Co 0.24977 0.24977 0.24977 1.00000
  Co3 Co 0.99994 0.50036 0.99994 1.00000
  Co4 Co 0.49954 0.00053 0.49954 1.00000
  Co5 Co 0.49954 0.49954 0.00053 1.00000
  Co6 Co 0.99994 0.99994 0.50036 1.00000
  Co7 Co 0.00053 0.49954 0.49954 1.00000
  Co8 Co 0.50036 0.99994 0.99994 1.00000
  Co9 Co 0.56240 0.56240 0.56240 1.00000
  Ni1 Ni 0.43743 0.43743 0.43743 1.00000
  Ni2 Ni 0.93763 0.93763 0.93763 1.00000
  Ni3 Ni 0.06255 0.06255 0.06255 1.00000
  Se1 Se 0.12989 0.12989 0.12989 1.00000
  Se2 Se 0.62854 0.62854 0.62854 1.00000
  Se3 Se 0.86084 0.39854 0.86084 1.00000
  Se4 Se 0.36434 0.89298 0.36434 1.00000
  Se5 Se 0.86084 0.86084 0.39854 1.00000
  Se6 Se 0.36434 0.36434 0.89298 1.00000
  Se7 Se 0.39854 0.86084 0.86084 1.00000
  Se8 Se 0.89298 0.36434 0.36434 1.00000
  Se9 Se 0.37023 0.37023 0.37023 1.00000
  Se10 Se 0.87034 0.87034 0.87034 1.00000
  Se11 Se 0.63898 0.10198 0.63898 1.00000
  Se12 Se 0.13882 0.60154 0.13882 1.00000
  Se13 Se 0.63898 0.63898 0.10198 1.00000
  Se14 Se 0.13882 0.13882 0.60154 1.00000
  Se15 Se 0.10198 0.63898 0.63898 1.00000
  Se16 Se 0.60154 0.13882 0.13882 1.00000
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