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Nd3ThTe6

Alexandria ALEX

Alex-ID: agm003569017 · Space group: R3 (#146)

Basic Information

Formula
Nd3ThTe6
Alex-ID
agm003569017
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
393.16
ų
Cell a
7.8919
Å
Cell b
7.8919
Å
Cell c
8.5959
Å
α angle
62.67
°
β angle
62.67
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3ThTe6
Nd
3.00 · 30.0%
Th
1.00 · 10.0%
Te
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
-1.2916
eV/atom
Corrected total energy
-53.5052
eV
Raw total energy
-53.5052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.9662
Total magnetisation
0.0051
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

Nd5Te6 Nd2Te3 Th7Te12

Computed at

2022-04-02 13:36:27.987777

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: agm003569017).

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 agm003569017
data_agm003569017
_cell_length_a     7.89195
_cell_length_b     7.89195
_cell_length_c     8.59593
_cell_angle_alpha  62.67408
_cell_angle_beta   62.67408
_cell_angle_gamma  60.00000
_cell_volume       393.15605
_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 0.34299 0.34299 0.97104 1.00000
  Nd2 Nd 0.65612 0.65612 0.03165 1.00000
  Nd3 Nd 0.15852 0.15852 0.52444 1.00000
  Th1 Th 0.84007 0.84007 0.47980 1.00000
  Te1 Te 0.94063 0.57146 0.24780 1.00000
  Te2 Te 0.24011 0.94063 0.24780 1.00000
  Te3 Te 0.57146 0.24011 0.24780 1.00000
  Te4 Te 0.06148 0.43738 0.74990 1.00000
  Te5 Te 0.75125 0.06148 0.74990 1.00000
  Te6 Te 0.43738 0.75125 0.74990 1.00000
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