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Nd8CuTe6

Alexandria ALEX

Alex-ID: agm072836045 · Space group: R-3 (#148)

Basic Information

Formula
Nd8CuTe6
Alex-ID
agm072836045
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
474.51
ų
Cell a
8.2516
Å
Cell b
8.2516
Å
Cell c
8.2516
Å
α angle
69.29
°
β angle
69.29
°
γ angle
69.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8CuTe6
Nd
8.00 · 53.3%
Cu
1.00 · 6.7%
Te
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-1.0824
eV/atom
Corrected total energy
-77.4255
eV
Raw total energy
-77.4255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

NdCu Nd NdTe

Computed at

2024-10-06 00:06:34.087171

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: agm072836045).

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 agm072836045
data_agm072836045
_cell_length_a     8.25158
_cell_length_b     8.25158
_cell_length_c     8.25158
_cell_angle_alpha  69.29135
_cell_angle_beta   69.29135
_cell_angle_gamma  69.29135
_cell_volume       474.51259
_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
  Nd1 Nd 0.67185 0.67185 0.67185 1.00000
  Nd2 Nd 0.32815 0.32815 0.32815 1.00000
  Nd3 Nd 0.17190 0.65981 0.91475 1.00000
  Nd4 Nd 0.65981 0.91475 0.17190 1.00000
  Nd5 Nd 0.91475 0.17190 0.65981 1.00000
  Nd6 Nd 0.82810 0.34019 0.08525 1.00000
  Nd7 Nd 0.34019 0.08525 0.82810 1.00000
  Nd8 Nd 0.08525 0.82810 0.34019 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.91955 0.53283 0.30944 1.00000
  Te2 Te 0.53283 0.30944 0.91955 1.00000
  Te3 Te 0.30944 0.91955 0.53283 1.00000
  Te4 Te 0.08045 0.46717 0.69056 1.00000
  Te5 Te 0.46717 0.69056 0.08045 1.00000
  Te6 Te 0.69056 0.08045 0.46717 1.00000
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