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Nd3TlTe4

Alexandria ALEX

Alex-ID: agm006019591 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nd3TlTe4
Alex-ID
agm006019591
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
553.20
ų
Cell a
4.5131
Å
Cell b
4.5131
Å
Cell c
31.3625
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3TlTe4
Tl
2.00 · 12.5%
Te
8.00 · 50.0%
Nd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
-1.2428
eV/atom
Corrected total energy
-78.3845
eV
Raw total energy
-78.3845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.4190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1171_spg194

Decomposition

Nd2Te3 Nd5Te6 Tl

Computed at

2023-10-07 04:56:12.388390

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: agm006019591).

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 agm006019591
data_agm006019591
_cell_length_a     4.51307
_cell_length_b     4.51307
_cell_length_c     31.36248
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       553.20413
_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
  Tl1 Tl 0.66667 0.33333 0.75000 1.00000
  Tl2 Tl 0.33333 0.66667 0.25000 1.00000
  Te1 Te 0.66667 0.33333 0.94132 1.00000
  Te2 Te 0.33333 0.66667 0.05868 1.00000
  Te3 Te 0.33333 0.66667 0.44132 1.00000
  Te4 Te 0.66667 0.33333 0.55868 1.00000
  Te5 Te 0.00000 0.00000 0.82455 1.00000
  Te6 Te 0.00000 0.00000 0.17545 1.00000
  Te7 Te 0.00000 0.00000 0.32455 1.00000
  Te8 Te 0.00000 0.00000 0.67545 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.33333 0.66667 0.88279 1.00000
  Nd4 Nd 0.66667 0.33333 0.11721 1.00000
  Nd5 Nd 0.66667 0.33333 0.38279 1.00000
  Nd6 Nd 0.33333 0.66667 0.61721 1.00000
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