Navigation

HEAS Data Platform · Materials Science Database

Nd6ScTe8

Alexandria ALEX

Alex-ID: agm005997713 · Space group: R-3 (#148)

Basic Information

Formula
Nd6ScTe8
Alex-ID
agm005997713
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
480.55
ų
Cell a
8.3170
Å
Cell b
8.3170
Å
Cell c
8.3170
Å
α angle
68.60
°
β angle
68.60
°
γ angle
68.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6ScTe8
Nd
6.00 · 40.0%
Sc
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-1.3351
eV/atom
Corrected total energy
-80.1253
eV
Raw total energy
-80.1253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6643
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB6C8_64_spg148

Decomposition

Nd5Te6 ScTe NdTe

Computed at

2023-08-31 12:29:59.648011

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: agm005997713).

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 agm005997713
data_agm005997713
_cell_length_a     8.31704
_cell_length_b     8.31704
_cell_length_c     8.31704
_cell_angle_alpha  68.59751
_cell_angle_beta   68.59750
_cell_angle_gamma  68.59751
_cell_volume       480.55013
_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 0.08880 0.46163 0.68846 1.00000
  Nd2 Nd 0.31154 0.91120 0.53837 1.00000
  Nd3 Nd 0.53837 0.31154 0.91120 1.00000
  Nd4 Nd 0.46163 0.68846 0.08880 1.00000
  Nd5 Nd 0.68846 0.08880 0.46163 1.00000
  Nd6 Nd 0.91120 0.53837 0.31154 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.17588 0.64952 0.90945 1.00000
  Te2 Te 0.09055 0.82412 0.35048 1.00000
  Te3 Te 0.35048 0.09055 0.82412 1.00000
  Te4 Te 0.67602 0.67602 0.67602 1.00000
  Te5 Te 0.32398 0.32398 0.32398 1.00000
  Te6 Te 0.64952 0.90945 0.17588 1.00000
  Te7 Te 0.90945 0.17588 0.64952 1.00000
  Te8 Te 0.82412 0.35048 0.09055 1.00000
Get direct link