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CoNiTe2

Alexandria ALEX

Alex-ID: agm003632461 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
CoNiTe2
Alex-ID
agm003632461
Elements
3
Sites
8
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
172.18
ų
Cell a
5.2604
Å
Cell b
5.3053
Å
Cell c
7.2124
Å
α angle
111.58
°
β angle
111.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNiTe2
Co
2.00 · 25.0%
Ni
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.1234
eV/atom
Corrected total energy
-39.3690
eV
Raw total energy
-39.3690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
9.2587
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC2_271_spg72

Decomposition

Co2NiTe4 Ni3Te2 Co

Computed at

2022-04-14 08:08:53.380922

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: agm003632461).

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 agm003632461
data_agm003632461
_cell_length_a     5.26038
_cell_length_b     5.30528
_cell_length_c     7.21238
_cell_angle_alpha  111.57937
_cell_angle_beta   111.38772
_cell_angle_gamma  90.00000
_cell_volume       172.18019
_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 0.00000 0.75000 0.00000 1.00000
  Co2 Co 0.00000 0.25000 0.00000 1.00000
  Ni1 Ni 0.50000 0.25000 0.00000 1.00000
  Ni2 Ni 0.50000 0.75000 0.00000 1.00000
  Te1 Te 0.10615 0.86422 0.72843 1.00000
  Te2 Te 0.62229 0.36422 0.72843 1.00000
  Te3 Te 0.89385 0.13578 0.27157 1.00000
  Te4 Te 0.37771 0.63578 0.27157 1.00000
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