Navigation

HEAS Data Platform · Materials Science Database

CuNiTe

Alexandria ALEX

Alex-ID: agm005684465 · Space group: C2/m (#12)

Basic Information

Formula
CuNiTe
Alex-ID
agm005684465
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.81
ų
Cell a
4.1686
Å
Cell b
4.1702
Å
Cell c
7.6709
Å
α angle
86.77
°
β angle
86.77
°
γ angle
55.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNiTe
Cu
2.00 · 33.3%
Ni
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.0481
eV/atom
Corrected total energy
-26.4594
eV
Raw total energy
-26.4594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0965
eV
DOS at Fermi level
3.6563
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_545_spg164

Decomposition

Ni3Te4 Ni3Te2 Cu

Computed at

2023-06-19 11:11:57.924448

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: agm005684465).

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 agm005684465
data_agm005684465
_cell_length_a     4.16857
_cell_length_b     4.17015
_cell_length_c     7.67086
_cell_angle_alpha  86.77460
_cell_angle_beta   86.76516
_cell_angle_gamma  55.60490
_cell_volume       109.80932
_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 0.65940 0.15960 0.94551 1.00000
  Cu2 Cu 0.34060 0.84040 0.05449 1.00000
  Ni1 Ni 0.98417 0.48466 0.83001 1.00000
  Ni2 Ni 0.01583 0.51534 0.16999 1.00000
  Te1 Te 0.68811 0.18744 0.29407 1.00000
  Te2 Te 0.31189 0.81256 0.70593 1.00000
Get direct link