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NdS2

Alexandria ALEX

Alex-ID: agm034784793 · Space group: Amm2 (#38)

Basic Information

Formula
NdS2
Alex-ID
agm034784793
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
145.48
ų
Cell a
6.8506
Å
Cell b
6.8506
Å
Cell c
5.3228
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdS2
Nd
2.00 · 33.3%
S
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-2.1384
eV/atom
Corrected total energy
-38.8852
eV
Raw total energy
-36.2314
eV

Electronic Structure

Indirect band gap
1.1792
eV
Direct band gap
1.4007
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6389_spg1

Decomposition

NdS2

Computed at

2025-04-15 09:48:41

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: agm034784793).

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 agm034784793
data_agm034784793
_cell_length_a     6.85064
_cell_length_b     6.85064
_cell_length_c     5.32278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.38274
_cell_volume       145.47844
_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 0.35714 0.64286 0.50000 1.00000
  Nd2 Nd 0.64451 0.35549 0.00000 1.00000
  S1 S 0.99671 0.00329 0.80179 1.00000
  S2 S 0.71655 0.28345 0.50000 1.00000
  S3 S 0.99671 0.00329 0.19821 1.00000
  S4 S 0.28580 0.71420 0.00000 1.00000
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