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NdS9

Alexandria ALEX

Alex-ID: agm013078960 · Space group: P1 (#1)

Basic Information

Formula
NdS9
Alex-ID
agm013078960
Elements
2
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
556.60
ų
Cell a
7.8713
Å
Cell b
8.5594
Å
Cell c
8.7815
Å
α angle
108.62
°
β angle
94.22
°
γ angle
93.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdS9
Nd
2.00 · 10.0%
S
18.00 · 90.0%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-0.9618
eV/atom
Corrected total energy
-103.0744
eV
Raw total energy
-91.1321
eV

Electronic Structure

Indirect band gap
1.1473
eV
Direct band gap
1.3289
eV
DOS at Fermi level
-0.0087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_84_spg1

Decomposition

NdS2 NdS18

Computed at

2024-09-13 13:07:16.491919

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: agm013078960).

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 agm013078960
data_agm013078960
_cell_length_a     7.87132
_cell_length_b     8.55939
_cell_length_c     8.78153
_cell_angle_alpha  108.61588
_cell_angle_beta   94.21740
_cell_angle_gamma  93.84252
_cell_volume       556.60164
_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 0.21250 0.33722 0.07274 1.00000
  Nd2 Nd 0.08422 0.01186 0.35338 1.00000
  S1 S 0.34521 0.81414 0.45106 1.00000
  S2 S 0.51486 0.50529 0.94189 1.00000
  S3 S 0.08679 0.43022 0.76330 1.00000
  S4 S 0.73643 0.39946 0.25422 1.00000
  S5 S 0.12800 0.84139 0.82163 1.00000
  S6 S 0.76867 0.86141 0.46956 1.00000
  S7 S 0.46917 0.62758 0.75744 1.00000
  S8 S 0.97244 0.32013 0.30733 1.00000
  S9 S 0.15799 0.19247 0.71737 1.00000
  S10 S 0.25972 0.72998 0.20723 1.00000
  S11 S 0.05035 0.01712 0.01844 1.00000
  S12 S 0.55341 0.99361 0.49748 1.00000
  S13 S 0.67050 0.33735 0.83280 1.00000
  S14 S 0.36005 0.28546 0.35692 1.00000
  S15 S 0.91772 0.46694 0.93720 1.00000
  S16 S 0.80592 0.79090 0.23045 1.00000
  S17 S 0.40121 0.85438 0.85377 1.00000
  S18 S 0.53412 0.21238 0.18509 1.00000
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