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Cs2NdPS4

Alexandria ALEX

Alex-ID: agm004770180 · Space group: Fddd (#70)

Basic Information

Formula
Cs2NdPS4
Alex-ID
agm004770180
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
642.42
ų
Cell a
6.8427
Å
Cell b
8.0301
Å
Cell c
13.3684
Å
α angle
83.74
°
β angle
75.17
°
γ angle
64.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NdPS4
Cs
4.00 · 25.0%
Nd
2.00 · 12.5%
P
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3752
eV/atom
Formation energy
-1.2703
eV/atom
Corrected total energy
-77.1352
eV
Raw total energy
-71.8275
eV

Electronic Structure

Indirect band gap
1.4281
eV
Direct band gap
1.4420
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Cs3Nd(PS4)2 Cs3Nd7S12 CsP15 Cs3PS4

Computed at

2023-01-28 08:37:23.701837

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: agm004770180).

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 agm004770180
data_agm004770180
_cell_length_a     6.84267
_cell_length_b     8.03007
_cell_length_c     13.36844
_cell_angle_alpha  83.73995
_cell_angle_beta   75.17152
_cell_angle_gamma  64.78190
_cell_volume       642.41651
_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
  Cs1 Cs 0.18162 0.00000 0.63675 1.00000
  Cs2 Cs 0.81838 0.00000 0.36325 1.00000
  Cs3 Cs 0.56838 0.50000 0.86325 1.00000
  Cs4 Cs 0.93162 0.50000 0.13675 1.00000
  Nd1 Nd 0.75000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  S1 S 0.32901 0.81614 0.09522 1.00000
  S2 S 0.24036 0.18386 0.90478 1.00000
  S3 S 0.85485 0.81614 0.90478 1.00000
  S4 S 0.57577 0.18386 0.09522 1.00000
  S5 S 0.42099 0.68386 0.40478 1.00000
  S6 S 0.50964 0.31614 0.59522 1.00000
  S7 S 0.89515 0.68386 0.59522 1.00000
  S8 S 0.17423 0.31614 0.40478 1.00000
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