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NdThS3

Alexandria ALEX

Alex-ID: agm003710118 · Space group: C2/m (#12)

Basic Information

Formula
NdThS3
Alex-ID
agm003710118
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.10
ų
Cell a
4.7503
Å
Cell b
8.0089
Å
Cell c
8.0811
Å
α angle
97.17
°
β angle
90.00
°
γ angle
107.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdThS3
Nd
2.00 · 20.0%
Th
2.00 · 20.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2397
eV/atom
Formation energy
-2.1784
eV/atom
Corrected total energy
-70.9382
eV
Raw total energy
-66.9574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1578
eV
DOS at Fermi level
4.4721
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_1988_spg12

Decomposition

Nd2ThS5 Nd5S6 Th7S12

Computed at

2022-04-18 00:54:56.070886

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: agm003710118).

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 agm003710118
data_agm003710118
_cell_length_a     4.75034
_cell_length_b     8.00886
_cell_length_c     8.08112
_cell_angle_alpha  97.16726
_cell_angle_beta   90.00000
_cell_angle_gamma  107.25159
_cell_volume       291.09710
_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 0.36451 0.72901 0.62475 1.00000
  Nd2 Nd 0.63549 0.27099 0.37525 1.00000
  Th1 Th 0.12466 0.24932 0.89442 1.00000
  Th2 Th 0.87534 0.75068 0.10558 1.00000
  S1 S 0.94703 0.89406 0.79269 1.00000
  S2 S 0.05297 0.10594 0.20731 1.00000
  S3 S 0.68057 0.36114 0.04120 1.00000
  S4 S 0.31943 0.63886 0.95880 1.00000
  S5 S 0.82262 0.64524 0.41762 1.00000
  S6 S 0.17738 0.35476 0.58238 1.00000
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