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Cu3Ni9Te16

Alexandria ALEX

Alex-ID: agm021102009 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Cu3Ni9Te16
Alex-ID
agm021102009
Elements
3
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
635.46
ų
Cell a
13.2315
Å
Cell b
13.2315
Å
Cell c
13.2315
Å
α angle
33.70
°
β angle
33.70
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Ni9Te16
Cu
3.00 · 10.7%
Ni
9.00 · 32.1%
Te
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.1617
eV/atom
Corrected total energy
-119.3305
eV
Raw total energy
-119.3305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0225
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B9C16_7_spg160

Decomposition

Ni9Te16 Cu

Computed at

2024-11-11 10:05:41.626064

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: agm021102009).

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 agm021102009
data_agm021102009
_cell_length_a     13.23150
_cell_length_b     13.23150
_cell_length_c     13.23150
_cell_angle_alpha  33.70303
_cell_angle_beta   33.70303
_cell_angle_gamma  33.70303
_cell_volume       635.45620
_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
  Cu1 Cu 0.06297 0.06297 0.06297 1.00000
  Cu2 Cu 0.93805 0.93805 0.93805 1.00000
  Cu3 Cu 0.43751 0.43751 0.43751 1.00000
  Ni1 Ni 0.24975 0.24975 0.24975 1.00000
  Ni2 Ni 0.75002 0.75002 0.75002 1.00000
  Ni3 Ni 0.00008 0.00008 0.50204 1.00000
  Ni4 Ni 0.49975 0.49975 0.99840 1.00000
  Ni5 Ni 0.99840 0.49975 0.49975 1.00000
  Ni6 Ni 0.50204 0.00008 0.00008 1.00000
  Ni7 Ni 0.00008 0.50204 0.00008 1.00000
  Ni8 Ni 0.49975 0.99840 0.49975 1.00000
  Ni9 Ni 0.56185 0.56185 0.56185 1.00000
  Te1 Te 0.62796 0.62796 0.62796 1.00000
  Te2 Te 0.13198 0.13198 0.13198 1.00000
  Te3 Te 0.36271 0.36271 0.89621 1.00000
  Te4 Te 0.85704 0.85704 0.40381 1.00000
  Te5 Te 0.89621 0.36271 0.36271 1.00000
  Te6 Te 0.40381 0.85704 0.85704 1.00000
  Te7 Te 0.36271 0.89621 0.36271 1.00000
  Te8 Te 0.85704 0.40381 0.85704 1.00000
  Te9 Te 0.86994 0.86994 0.86994 1.00000
  Te10 Te 0.36923 0.36923 0.36923 1.00000
  Te11 Te 0.14152 0.14152 0.59704 1.00000
  Te12 Te 0.64221 0.64221 0.09664 1.00000
  Te13 Te 0.59704 0.14152 0.14152 1.00000
  Te14 Te 0.09664 0.64221 0.64221 1.00000
  Te15 Te 0.14152 0.59704 0.14152 1.00000
  Te16 Te 0.64221 0.09664 0.64221 1.00000
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