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Nd8P7S

Alexandria ALEX

Alex-ID: agm059072829 · Space group: Fm-3m (#225)

Basic Information

Formula
Nd8P7S
Alex-ID
agm059072829
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
406.61
ų
Cell a
8.3157
Å
Cell b
8.3157
Å
Cell c
8.3157
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8P7S
Nd
8.00 · 50.0%
P
7.00 · 43.8%
S
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6741
eV/atom
Corrected total energy
-106.9611
eV
Raw total energy
-106.2976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Nd8P7S

Computed at

2025-01-06 21:17:42

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: agm059072829).

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 agm059072829
data_agm059072829
_cell_length_a     8.31566
_cell_length_b     8.31566
_cell_length_c     8.31566
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       406.60795
_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 0.75191 0.24809 0.75191 1.00000
  Nd2 Nd 0.75191 0.75191 0.24809 1.00000
  Nd3 Nd 0.25000 0.25000 0.25000 1.00000
  Nd4 Nd 0.75191 0.24809 0.24809 1.00000
  Nd5 Nd 0.24809 0.75191 0.75191 1.00000
  Nd6 Nd 0.75000 0.75000 0.75000 1.00000
  Nd7 Nd 0.24809 0.24809 0.75191 1.00000
  Nd8 Nd 0.24809 0.75191 0.24809 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  P4 P 0.00000 0.50000 0.00000 1.00000
  P5 P 0.50000 0.50000 0.00000 1.00000
  P6 P 0.50000 0.00000 0.50000 1.00000
  P7 P 0.50000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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