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Cu2NiTe4

Alexandria ALEX

Alex-ID: agm006021998 · Space group: Imma (#74)

Basic Information

Formula
Cu2NiTe4
Alex-ID
agm006021998
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
330.94
ų
Cell a
7.8001
Å
Cell b
7.7728
Å
Cell c
7.7728
Å
α angle
59.34
°
β angle
59.88
°
γ angle
59.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2NiTe4
Cu
4.00 · 28.6%
Ni
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.0499
eV/atom
Corrected total energy
-54.0394
eV
Raw total energy
-54.0394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
9.9827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

NiTe2 CuTe

Computed at

2023-10-14 01:54:03

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: agm006021998).

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 agm006021998
data_agm006021998
_cell_length_a     7.80012
_cell_length_b     7.77281
_cell_length_c     7.77281
_cell_angle_alpha  59.33502
_cell_angle_beta   59.88371
_cell_angle_gamma  59.88371
_cell_volume       330.94349
_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 0.12054 0.12946 0.62946 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.87946 0.87054 0.37054 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.25491 0.26866 0.22152 1.00000
  Te2 Te 0.25491 0.72152 0.76866 1.00000
  Te3 Te 0.24931 0.26488 0.76488 1.00000
  Te4 Te 0.72093 0.26488 0.76488 1.00000
  Te5 Te 0.27907 0.73512 0.23512 1.00000
  Te6 Te 0.74509 0.27848 0.23134 1.00000
  Te7 Te 0.75069 0.73512 0.23512 1.00000
  Te8 Te 0.74509 0.73134 0.77848 1.00000
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