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Nd3S13

Alexandria ALEX

Alex-ID: agm007809340 · Space group: P1 (#1)

Basic Information

Formula
Nd3S13
Alex-ID
agm007809340
Elements
2
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
397.17
ų
Cell a
5.7947
Å
Cell b
6.0020
Å
Cell c
11.5578
Å
α angle
87.76
°
β angle
88.14
°
γ angle
98.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3S13
Nd
3.00 · 18.8%
S
13.00 · 81.3%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
-1.3481
eV/atom
Corrected total energy
-89.5435
eV
Raw total energy
-80.9185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B13_7_spg38

Decomposition

NdS2 NdS18

Computed at

2025-01-01 08:55:34

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: agm007809340).

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 agm007809340
data_agm007809340
_cell_length_a     5.79470
_cell_length_b     6.00197
_cell_length_c     11.55783
_cell_angle_alpha  87.75995
_cell_angle_beta   88.14220
_cell_angle_gamma  98.30016
_cell_volume       397.16812
_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 0.01989 0.99418 0.31034 1.00000
  Nd2 Nd 0.73889 0.31263 0.00353 1.00000
  Nd3 Nd 0.98345 0.96588 0.69156 1.00000
  S1 S 0.53885 0.05642 0.22939 1.00000
  S2 S 0.58751 0.41003 0.23696 1.00000
  S3 S 0.95116 0.48284 0.21797 1.00000
  S4 S 0.81455 0.85164 0.95754 1.00000
  S5 S 0.23166 0.25207 0.00061 1.00000
  S6 S 0.11350 0.92201 0.05787 1.00000
  S7 S 0.48382 0.02405 0.75659 1.00000
  S8 S 0.56994 0.37482 0.77141 1.00000
  S9 S 0.93587 0.43311 0.76830 1.00000
  S10 S 0.83725 0.21340 0.49857 1.00000
  S11 S 0.82640 0.69889 0.49979 1.00000
  S12 S 0.18845 0.26202 0.49873 1.00000
  S13 S 0.17881 0.74600 0.50085 1.00000
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