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Nd4AsPS2

Alexandria ALEX

Alex-ID: agm034575619 · Space group: Imma (#74)

Basic Information

Formula
Nd4AsPS2
Alex-ID
agm034575619
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
405.08
ų
Cell a
8.3052
Å
Cell b
8.3052
Å
Cell c
8.3052
Å
α angle
120.16
°
β angle
119.83
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4AsPS2
Nd
8.00 · 50.0%
As
2.00 · 12.5%
P
2.00 · 12.5%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.9821
eV/atom
Corrected total energy
-106.5211
eV
Raw total energy
-103.8673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
6.0336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Nd3As2S Nd2PS Nd3PS2

Computed at

2025-03-07 06:49:26

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: agm034575619).

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 agm034575619
data_agm034575619
_cell_length_a     8.30515
_cell_length_b     8.30515
_cell_length_c     8.30515
_cell_angle_alpha  120.16227
_cell_angle_beta   119.83085
_cell_angle_gamma  90.00619
_cell_volume       405.08479
_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 0.75288 0.75145 0.49857 1.00000
  Nd2 Nd 0.75288 0.25431 0.00143 1.00000
  Nd3 Nd 0.24712 0.74569 0.99857 1.00000
  Nd4 Nd 0.24712 0.24855 0.50143 1.00000
  Nd5 Nd 0.24519 0.25071 0.99448 1.00000
  Nd6 Nd 0.75622 0.25071 0.50552 1.00000
  Nd7 Nd 0.24378 0.74929 0.49448 1.00000
  Nd8 Nd 0.75481 0.74929 0.00552 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.50000 0.50000 0.50000 1.00000
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