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Nd5PS4

Alexandria ALEX

Alex-ID: agm058306071 · Space group: I4/m (#87)

Basic Information

Formula
Nd5PS4
Alex-ID
agm058306071
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
242.18
ų
Cell a
7.0932
Å
Cell b
7.0932
Å
Cell c
7.0932
Å
α angle
99.51
°
β angle
99.51
°
γ angle
132.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5PS4
Nd
5.00 · 50.0%
P
1.00 · 10.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-2.2257
eV/atom
Corrected total energy
-68.0389
eV
Raw total energy
-65.3850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0438
eV
DOS at Fermi level
4.8520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Nd6PS5 Nd4PS3

Computed at

2025-01-03 08:43:44

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: agm058306071).

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 agm058306071
data_agm058306071
_cell_length_a     7.09320
_cell_length_b     7.09320
_cell_length_c     7.09320
_cell_angle_alpha  99.50848
_cell_angle_beta   99.50848
_cell_angle_gamma  132.03720
_cell_volume       242.18038
_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 0.29547 0.90116 0.19664 1.00000
  Nd2 Nd 0.09884 0.29547 0.39431 1.00000
  Nd3 Nd 0.90116 0.70453 0.60569 1.00000
  Nd4 Nd 0.70453 0.09884 0.80336 1.00000
  Nd5 Nd 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  S1 S 0.80062 0.40078 0.20140 1.00000
  S2 S 0.59922 0.80062 0.39984 1.00000
  S3 S 0.40078 0.19938 0.60016 1.00000
  S4 S 0.19938 0.59922 0.79860 1.00000
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