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TbNd2ScS6

Alexandria ALEX

Alex-ID: agm004959751 · Space group: R3 (#146)

Basic Information

Formula
TbNd2ScS6
Alex-ID
agm004959751
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
255.95
ų
Cell a
6.9700
Å
Cell b
6.9701
Å
Cell c
7.2934
Å
α angle
61.46
°
β angle
61.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2ScS6
Tb
1.00 · 10.0%
Nd
2.00 · 20.0%
Sc
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-2.3789
eV/atom
Corrected total energy
-69.0623
eV
Raw total energy
-65.0815
eV

Electronic Structure

Indirect band gap
2.2179
eV
Direct band gap
2.3815
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

TbNdS3 NdScS3

Computed at

2022-08-03 01:46:26.549512

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: agm004959751).

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 agm004959751
data_agm004959751
_cell_length_a     6.96999
_cell_length_b     6.97009
_cell_length_c     7.29345
_cell_angle_alpha  61.46221
_cell_angle_beta   61.46090
_cell_angle_gamma  60.00344
_cell_volume       255.94652
_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
  Tb1 Tb 0.31632 0.31623 0.05116 1.00000
  Nd1 Nd 0.52337 0.52339 0.42987 1.00000
  Nd2 Nd 0.02536 0.02532 0.92402 1.00000
  Sc1 Sc 0.81904 0.81920 0.54257 1.00000
  S1 S 0.60916 0.18776 0.26607 1.00000
  S2 S 0.18773 0.93701 0.26608 1.00000
  S3 S 0.93708 0.60909 0.26610 1.00000
  S4 S 0.45422 0.69825 0.75644 1.00000
  S5 S 0.69828 0.09106 0.75642 1.00000
  S6 S 0.09102 0.45429 0.75647 1.00000
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