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Nd8S6N

Alexandria ALEX

Alex-ID: agm071904166 · Space group: P-1 (#2)

Basic Information

Formula
Nd8S6N
Alex-ID
agm071904166
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
363.98
ų
Cell a
6.8365
Å
Cell b
7.8931
Å
Cell c
7.7936
Å
α angle
104.59
°
β angle
115.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8S6N
Nd
8.00 · 53.3%
S
6.00 · 40.0%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-2.0133
eV/atom
Corrected total energy
-101.0952
eV
Raw total energy
-97.1145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_374_spg1

Decomposition

Nd2SN Nd8S7 Nd

Computed at

2024-10-06 23:37:23.610188

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: agm071904166).

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 agm071904166
data_agm071904166
_cell_length_a     6.83653
_cell_length_b     7.89314
_cell_length_c     7.79365
_cell_angle_alpha  104.58672
_cell_angle_beta   115.66401
_cell_angle_gamma  89.99543
_cell_volume       363.97675
_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 0.04083 0.70599 0.76619 1.00000
  Nd2 Nd 0.95917 0.29401 0.23381 1.00000
  Nd3 Nd 0.46560 0.56221 0.25628 1.00000
  Nd4 Nd 0.57385 0.94165 0.76913 1.00000
  Nd5 Nd 0.04161 0.17926 0.77665 1.00000
  Nd6 Nd 0.53440 0.43779 0.74372 1.00000
  Nd7 Nd 0.42615 0.05835 0.23087 1.00000
  Nd8 Nd 0.95839 0.82074 0.22335 1.00000
  S1 S 0.49821 0.74798 0.99896 1.00000
  S2 S 0.76361 0.37442 0.51168 1.00000
  S3 S 0.75314 0.87848 0.49333 1.00000
  S4 S 0.50179 0.25202 0.00104 1.00000
  S5 S 0.23639 0.62558 0.48832 1.00000
  S6 S 0.24686 0.12152 0.50667 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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