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HEAS Data Platform · Materials Science Database

Co3NiTe8

Alexandria ALEX

Alex-ID: agm014568258 · Space group: C2/m (#12)

Basic Information

Formula
Co3NiTe8
Alex-ID
agm014568258
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.77
ų
Cell a
6.6986
Å
Cell b
6.7316
Å
Cell c
7.6362
Å
α angle
106.60
°
β angle
106.52
°
γ angle
110.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3NiTe8
Co
3.00 · 25.0%
Ni
1.00 · 8.3%
Te
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2055
eV/atom
Corrected total energy
-54.7545
eV
Raw total energy
-54.7545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_132_spg8

Decomposition

Co3NiTe8

Computed at

2024-08-25 20:38:10.875302

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: agm014568258).

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 agm014568258
data_agm014568258
_cell_length_a     6.69863
_cell_length_b     6.73156
_cell_length_c     7.63618
_cell_angle_alpha  106.59785
_cell_angle_beta   106.51874
_cell_angle_gamma  110.68269
_cell_volume       278.76951
_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
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.45340 0.21534 0.66628 1.00000
  Te2 Te 0.54660 0.78466 0.33372 1.00000
  Te3 Te 0.94986 0.71447 0.16902 1.00000
  Te4 Te 0.45733 0.22178 0.16919 1.00000
  Te5 Te 0.95055 0.71346 0.66145 1.00000
  Te6 Te 0.04945 0.28654 0.33855 1.00000
  Te7 Te 0.54267 0.77822 0.83081 1.00000
  Te8 Te 0.05014 0.28553 0.83098 1.00000
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