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Nd3Tl2Cu5Te8

Alexandria ALEX

Alex-ID: agm009516151 · Space group: Cm (#8)

Basic Information

Formula
Nd3Tl2Cu5Te8
Alex-ID
agm009516151
Elements
4
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
516.69
ų
Cell a
7.9825
Å
Cell b
7.9825
Å
Cell c
16.3093
Å
α angle
69.99
°
β angle
69.99
°
γ angle
32.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Tl2Cu5Te8
Nd
3.00 · 16.7%
Tl
2.00 · 11.1%
Cu
5.00 · 27.8%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.6631
eV/atom
Corrected total energy
-76.9192
eV
Raw total energy
-76.9192
eV

Electronic Structure

Indirect band gap
0.5208
eV
Direct band gap
0.6722
eV
DOS at Fermi level
-0.0717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D8_1_spg8

Decomposition

NdTlTe2 NdTe3 Tl(CuTe)2 Cu

Computed at

2024-04-21 20:46:35.204571

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: agm009516151).

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 agm009516151
data_agm009516151
_cell_length_a     7.98249
_cell_length_b     7.98249
_cell_length_c     16.30930
_cell_angle_alpha  69.99361
_cell_angle_beta   69.99361
_cell_angle_gamma  32.14396
_cell_volume       516.68814
_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 0.96905 0.96905 0.40685 1.00000
  Nd2 Nd 0.66672 0.66672 0.18261 1.00000
  Nd3 Nd 0.79648 0.79648 0.78856 1.00000
  Tl1 Tl 0.97935 0.97935 0.99667 1.00000
  Tl2 Tl 0.64504 0.64504 0.58607 1.00000
  Cu1 Cu 0.25969 0.25969 0.94571 1.00000
  Cu2 Cu 0.35561 0.35561 0.60042 1.00000
  Cu3 Cu 0.00651 0.00651 0.74934 1.00000
  Cu4 Cu 0.22331 0.22331 0.32028 1.00000
  Cu5 Cu 0.41003 0.41003 0.27148 1.00000
  Te1 Te 0.43076 0.43076 0.83840 1.00000
  Te2 Te 0.66508 0.66508 0.98810 1.00000
  Te3 Te 0.32102 0.32102 0.15191 1.00000
  Te4 Te 0.18622 0.18622 0.72915 1.00000
  Te5 Te 0.95461 0.95461 0.60441 1.00000
  Te6 Te 0.31395 0.31395 0.44375 1.00000
  Te7 Te 0.62726 0.62726 0.38352 1.00000
  Te8 Te 0.00727 0.00727 0.20559 1.00000
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