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Nd3PS6

Alexandria ALEX

Alex-ID: agm003575845 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd3PS6
Alex-ID
agm003575845
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
523.48
ų
Cell a
7.2300
Å
Cell b
8.6014
Å
Cell c
8.6014
Å
α angle
101.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3PS6
Nd
6.00 · 30.0%
P
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-1.9345
eV/atom
Corrected total energy
-127.6735
eV
Raw total energy
-119.7119
eV

Electronic Structure

Indirect band gap
1.7151
eV
Direct band gap
1.8289
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_290_spg36

Decomposition

Nd2S3 NdPS4 P

Computed at

2022-04-01 03:19:15.228201

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: agm003575845).

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 agm003575845
data_agm003575845
_cell_length_a     7.22999
_cell_length_b     8.60137
_cell_length_c     8.60137
_cell_angle_alpha  101.85952
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       523.48335
_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 0.47375 0.91366 0.71153 1.00000
  Nd2 Nd 0.97375 0.71153 0.91366 1.00000
  Nd3 Nd 0.40978 0.39799 0.60201 1.00000
  Nd4 Nd 0.90978 0.60201 0.39799 1.00000
  Nd5 Nd 0.97375 0.08634 0.28847 1.00000
  Nd6 Nd 0.47375 0.28847 0.08634 1.00000
  P1 P 0.06123 0.18427 0.81573 1.00000
  P2 P 0.56123 0.81573 0.18427 1.00000
  S1 S 0.19179 0.68295 0.64153 1.00000
  S2 S 0.69179 0.64153 0.68295 1.00000
  S3 S 0.18662 0.41240 0.90027 1.00000
  S4 S 0.68662 0.90027 0.41240 1.00000
  S5 S 0.19729 0.03534 0.96466 1.00000
  S6 S 0.61275 0.21832 0.78168 1.00000
  S7 S 0.11275 0.78168 0.21832 1.00000
  S8 S 0.69729 0.96466 0.03534 1.00000
  S9 S 0.18662 0.09973 0.58760 1.00000
  S10 S 0.68662 0.58760 0.09973 1.00000
  S11 S 0.19179 0.35847 0.31705 1.00000
  S12 S 0.69179 0.31705 0.35847 1.00000
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