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Cu3Ni3TeO8

Alexandria ALEX

Alex-ID: agm043742017 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cu3Ni3TeO8
Alex-ID
agm043742017
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
186.93
ų
Cell a
6.1004
Å
Cell b
6.1004
Å
Cell c
6.8232
Å
α angle
62.45
°
β angle
62.45
°
γ angle
60.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Ni3TeO8
Cu
3.00 · 20.0%
Ni
3.00 · 20.0%
Te
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.9950
eV/atom
Corrected total energy
-87.5643
eV
Raw total energy
-75.4540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.1835
Total magnetisation
4.9602
μB

Additional Information

Prototype ID

AB3C3D8_34_spg12

Decomposition

Ni3TeO6 CuO Cu

Computed at

2024-08-25 00:03:22.751991

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: agm043742017).

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 agm043742017
data_agm043742017
_cell_length_a     6.10044
_cell_length_b     6.10044
_cell_length_c     6.82316
_cell_angle_alpha  62.44796
_cell_angle_beta   62.44796
_cell_angle_gamma  60.69386
_cell_volume       186.93411
_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 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  O1 O 0.89676 0.89676 0.81622 1.00000
  O2 O 0.10324 0.10324 0.18378 1.00000
  O3 O 0.40661 0.40661 0.82432 1.00000
  O4 O 0.59339 0.59339 0.17568 1.00000
  O5 O 0.40050 0.88383 0.81711 1.00000
  O6 O 0.59950 0.11617 0.18289 1.00000
  O7 O 0.88383 0.40050 0.81711 1.00000
  O8 O 0.11617 0.59950 0.18289 1.00000
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