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Nd6CuTe5

Alexandria ALEX

Alex-ID: agm006123778 · Space group: C2/m (#12)

Basic Information

Formula
Nd6CuTe5
Alex-ID
agm006123778
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.51
ų
Cell a
7.7228
Å
Cell b
7.7228
Å
Cell c
7.7218
Å
α angle
99.68
°
β angle
99.68
°
γ angle
119.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6CuTe5
Te
5.00 · 41.7%
Nd
6.00 · 50.0%
Cu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.2191
eV/atom
Corrected total energy
-63.1313
eV
Raw total energy
-63.1313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

NdCu NdTe

Computed at

2023-08-26 02:04:59.576999

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: agm006123778).

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 agm006123778
data_agm006123778
_cell_length_a     7.72279
_cell_length_b     7.72279
_cell_length_c     7.72183
_cell_angle_alpha  99.67806
_cell_angle_beta   99.67805
_cell_angle_gamma  119.80260
_cell_volume       376.50815
_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
  Te1 Te 0.82277 0.17723 0.50000 1.00000
  Te2 Te 0.66404 0.33596 1.00000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Te4 Te 0.33596 0.66404 0.00000 1.00000
  Te5 Te 0.17723 0.82277 0.50000 1.00000
  Nd1 Nd 0.38903 0.07660 0.23368 1.00000
  Nd2 Nd 0.92340 0.61097 0.76632 1.00000
  Nd3 Nd 0.23087 0.23087 0.75643 1.00000
  Nd4 Nd 0.76913 0.76913 0.24357 1.00000
  Nd5 Nd 0.07660 0.38903 0.23368 1.00000
  Nd6 Nd 0.61097 0.92340 0.76632 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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