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NdS2

Alexandria ALEX

Alex-ID: agm005282775 · Space group: P2_1/c (#14)

Basic Information

Formula
NdS2
Alex-ID
agm005282775
Elements
2
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
266.05
ų
Cell a
4.0486
Å
Cell b
8.0674
Å
Cell c
8.1456
Å
α angle
89.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdS2
Nd
4.00 · 33.3%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1836
eV/atom
Corrected total energy
-78.3128
eV
Raw total energy
-73.0051
eV

Electronic Structure

Indirect band gap
0.4517
eV
Direct band gap
0.8977
eV
DOS at Fermi level
0.2248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_367_spg14

Decomposition

NdS2

Computed at

2022-12-12 10:03:29.361909

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: agm005282775).

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 agm005282775
data_agm005282775
_cell_length_a     4.04861
_cell_length_b     8.06739
_cell_length_c     8.14558
_cell_angle_alpha  89.86917
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.04836
_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 0.28878 0.37116 0.27573 1.00000
  Nd2 Nd 0.78878 0.12884 0.72427 1.00000
  Nd3 Nd 0.71122 0.62884 0.72427 1.00000
  Nd4 Nd 0.21122 0.87116 0.27573 1.00000
  S1 S 0.84403 0.39191 0.00269 1.00000
  S2 S 0.34403 0.10809 0.99731 1.00000
  S3 S 0.15597 0.60809 0.99731 1.00000
  S4 S 0.65597 0.89191 0.00269 1.00000
  S5 S 0.23918 0.87435 0.63285 1.00000
  S6 S 0.73918 0.62565 0.36715 1.00000
  S7 S 0.76082 0.12565 0.36715 1.00000
  S8 S 0.26082 0.37435 0.63285 1.00000
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