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Nd2CuTe4

Alexandria ALEX

Alex-ID: agm003447488 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd2CuTe4
Alex-ID
agm003447488
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
411.70
ų
Cell a
7.7139
Å
Cell b
6.3136
Å
Cell c
8.8222
Å
α angle
90.00
°
β angle
106.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2CuTe4
Nd
4.00 · 28.6%
Cu
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-1.0374
eV/atom
Corrected total energy
-67.0662
eV
Raw total energy
-67.0662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
1.0338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1153_spg11

Decomposition

Nd2Te5 Nd8Te15 Cu

Computed at

2022-02-17 05:32:42.676752

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: agm003447488).

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 agm003447488
data_agm003447488
_cell_length_a     7.71389
_cell_length_b     6.31364
_cell_length_c     8.82217
_cell_angle_alpha  90.00000
_cell_angle_beta   106.62561
_cell_angle_gamma  90.00000
_cell_volume       411.70145
_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 0.77601 0.75000 0.06769 1.00000
  Nd2 Nd 0.22399 0.25000 0.93231 1.00000
  Nd3 Nd 0.24830 0.25000 0.43577 1.00000
  Nd4 Nd 0.75170 0.75000 0.56423 1.00000
  Cu1 Cu 0.22254 0.75000 0.17993 1.00000
  Cu2 Cu 0.77746 0.25000 0.82007 1.00000
  Te1 Te 0.50697 0.49603 0.24799 1.00000
  Te2 Te 0.07742 0.75000 0.88156 1.00000
  Te3 Te 0.92258 0.25000 0.11844 1.00000
  Te4 Te 0.50697 0.00397 0.24799 1.00000
  Te5 Te 0.91994 0.25000 0.59311 1.00000
  Te6 Te 0.49303 0.99603 0.75201 1.00000
  Te7 Te 0.49303 0.50397 0.75201 1.00000
  Te8 Te 0.08006 0.75000 0.40689 1.00000
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