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NdS3

Alexandria ALEX

Alex-ID: agm010179786 · Space group: P1 (#1)

Basic Information

Formula
NdS3
Alex-ID
agm010179786
Elements
2
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.01
ų
Cell a
3.9741
Å
Cell b
3.9753
Å
Cell c
12.7129
Å
α angle
97.71
°
β angle
89.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdS3
Nd
2.00 · 25.0%
S
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-1.6829
eV/atom
Corrected total energy
-47.7725
eV
Raw total energy
-43.7917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
0.8995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_441_spg11

Decomposition

NdS2 NdS18

Computed at

2024-04-24 07:28:04.999032

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: agm010179786).

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 agm010179786
data_agm010179786
_cell_length_a     3.97412
_cell_length_b     3.97530
_cell_length_c     12.71291
_cell_angle_alpha  97.70745
_cell_angle_beta   89.19412
_cell_angle_gamma  89.99769
_cell_volume       199.00820
_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 0.75225 0.80801 0.64436 1.00000
  Nd2 Nd 0.24804 0.18444 0.35565 1.00000
  S1 S 0.67564 0.04146 0.16665 1.00000
  S2 S 0.32432 0.82765 0.83324 1.00000
  S3 S 0.68131 0.47114 0.83341 1.00000
  S4 S 0.31820 0.68539 0.16670 1.00000
  S5 S 0.75108 0.70329 0.41202 1.00000
  S6 S 0.24916 0.27861 0.58797 1.00000
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