CoNi3(Te3Se)2

Alexandria ALEX

Alex-ID: agm071501673 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

CoNi3(Te3Se)2

Alex-ID

agm071501673

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,150.47

Å³

Cell a

10.4783

Cell b

10.4783

Cell c

10.4783

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CoNi3(Te3Se)2

4.00 · 8.3%

12.00 · 25.0%

24.00 · 50.0%

8.00 · 16.7%

Energy & Stability

Energy above hull

0.0370

eV/atom

Formation energy

-0.2020

eV/atom

Corrected total energy

-210.9208

Raw total energy

-210.9207

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

21.2143

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_650_spg212

Decomposition

NiTe2 CoSe2

Computed at

2024-09-09 22:01:31.660012

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: agm071501673).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071501673
data_agm071501673
_cell_length_a     10.47833
_cell_length_b     10.47833
_cell_length_c     10.47833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1150.47214
_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 0.12500 0.12500 0.12500 1.00000
  Co2 Co 0.37500 0.87500 0.62500 1.00000
  Co3 Co 0.87500 0.62500 0.37500 1.00000
  Co4 Co 0.62500 0.37500 0.87500 1.00000
  Ni1 Ni 0.62500 0.87812 0.37188 1.00000
  Ni2 Ni 0.87500 0.12188 0.87188 1.00000
  Ni3 Ni 0.37500 0.37812 0.12812 1.00000
  Ni4 Ni 0.12500 0.62188 0.62812 1.00000
  Ni5 Ni 0.37188 0.62500 0.87812 1.00000
  Ni6 Ni 0.87188 0.87500 0.12188 1.00000
  Ni7 Ni 0.12812 0.37500 0.37812 1.00000
  Ni8 Ni 0.62812 0.12500 0.62188 1.00000
  Ni9 Ni 0.87812 0.37188 0.62500 1.00000
  Ni10 Ni 0.12188 0.87188 0.87500 1.00000
  Ni11 Ni 0.37812 0.12812 0.37500 1.00000
  Ni12 Ni 0.62188 0.62812 0.12500 1.00000
  Te1 Te 0.37898 0.88366 0.38337 1.00000
  Te2 Te 0.12102 0.11634 0.88337 1.00000
  Te3 Te 0.62102 0.38366 0.11663 1.00000
  Te4 Te 0.87898 0.61634 0.61663 1.00000
  Te5 Te 0.38337 0.37898 0.88366 1.00000
  Te6 Te 0.88337 0.12102 0.11634 1.00000
  Te7 Te 0.11663 0.62102 0.38366 1.00000
  Te8 Te 0.61663 0.87898 0.61634 1.00000
  Te9 Te 0.88366 0.38337 0.37898 1.00000
  Te10 Te 0.11634 0.88337 0.12102 1.00000
  Te11 Te 0.38366 0.11663 0.62102 1.00000
  Te12 Te 0.61634 0.61663 0.87898 1.00000
  Te13 Te 0.13366 0.12898 0.36663 1.00000
  Te14 Te 0.36634 0.87102 0.86663 1.00000
  Te15 Te 0.63366 0.37102 0.63337 1.00000
  Te16 Te 0.86634 0.62898 0.13337 1.00000
  Te17 Te 0.62898 0.13337 0.86634 1.00000
  Te18 Te 0.37102 0.63337 0.63366 1.00000
  Te19 Te 0.87102 0.86663 0.36634 1.00000
  Te20 Te 0.12898 0.36663 0.13366 1.00000
  Te21 Te 0.63337 0.63366 0.37102 1.00000
  Te22 Te 0.13337 0.86634 0.62898 1.00000
  Te23 Te 0.36663 0.13366 0.12898 1.00000
  Te24 Te 0.86663 0.36634 0.87102 1.00000
  Se1 Se 0.89316 0.89316 0.89316 1.00000
  Se2 Se 0.60684 0.10684 0.39316 1.00000
  Se3 Se 0.10684 0.39316 0.60684 1.00000
  Se4 Se 0.39316 0.60684 0.10684 1.00000
  Se5 Se 0.14316 0.64316 0.85684 1.00000
  Se6 Se 0.35684 0.35684 0.35684 1.00000
  Se7 Se 0.64316 0.85684 0.14316 1.00000
  Se8 Se 0.85684 0.14316 0.64316 1.00000

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