Co9Ni3Te16

Alexandria ALEX

Alex-ID: agm021145652 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula

Co9Ni3Te16

Alex-ID

agm021145652

Elements

Sites

Space group

P-4m2 (#115)

Crystal system

tetragonal

Volume

592.87

Å³

Cell a

7.4810

Cell b

7.4810

Cell c

10.5936

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co9Ni3Te16

9.00 · 32.1%

3.00 · 10.7%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0076

eV/atom

Formation energy

-0.1901

eV/atom

Corrected total energy

-137.0545

Raw total energy

-137.0545

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

11.8799

Total magnetisation

-0.0007

μB

Additional Information

Prototype ID

A3B9C16_0_spg115

Decomposition

Co2NiTe4 Co CoTe2

Computed at

2024-08-25 20:49:58.148566

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: agm021145652).

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 agm021145652
data_agm021145652
_cell_length_a     7.48097
_cell_length_b     7.48097
_cell_length_c     10.59360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       592.87041
_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 0.74993 0.00000 0.62495 1.00000
  Co2 Co 0.24996 0.50000 0.12510 1.00000
  Co3 Co 0.25007 0.00000 0.62495 1.00000
  Co4 Co 0.75004 0.50000 0.12510 1.00000
  Co5 Co 0.50000 0.75004 0.87490 1.00000
  Co6 Co 0.00000 0.25007 0.37505 1.00000
  Co7 Co 0.00000 0.74993 0.37505 1.00000
  Co8 Co 0.50000 0.24996 0.87490 1.00000
  Co9 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.74976 1.00000
  Ni3 Ni 0.50000 0.00000 0.25024 1.00000
  Te1 Te 0.26382 0.00000 0.86784 1.00000
  Te2 Te 0.76798 0.50000 0.36536 1.00000
  Te3 Te 0.73618 0.00000 0.86784 1.00000
  Te4 Te 0.23202 0.50000 0.36536 1.00000
  Te5 Te 0.00000 0.73618 0.13216 1.00000
  Te6 Te 0.50000 0.23202 0.63464 1.00000
  Te7 Te 0.00000 0.26382 0.13216 1.00000
  Te8 Te 0.50000 0.76798 0.63464 1.00000
  Te9 Te 0.73197 0.50000 0.88445 1.00000
  Te10 Te 0.23202 0.00000 0.38425 1.00000
  Te11 Te 0.26803 0.50000 0.88445 1.00000
  Te12 Te 0.76798 0.00000 0.38425 1.00000
  Te13 Te 0.00000 0.76798 0.61575 1.00000
  Te14 Te 0.50000 0.26803 0.11555 1.00000
  Te15 Te 0.00000 0.23202 0.61575 1.00000
  Te16 Te 0.50000 0.73197 0.11555 1.00000

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