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Cs4Nd3PaS8

Alexandria ALEX

Alex-ID: agm004729162 · Space group: R-3m (#166)

Basic Information

Formula
Cs4Nd3PaS8
Alex-ID
agm004729162
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
498.58
ų
Cell a
8.4265
Å
Cell b
9.4564
Å
Cell c
8.4260
Å
α angle
116.46
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Nd3PaS8
Cs
4.00 · 25.0%
Nd
3.00 · 18.8%
Pa
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-2.0352
eV/atom
Corrected total energy
-92.8241
eV
Raw total energy
-87.5164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
10.3972
Total magnetisation
1.6361
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

CsNdS2 Cs3PaS4 PaS

Computed at

2023-02-05 13:05:18.049815

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: agm004729162).

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 agm004729162
data_agm004729162
_cell_length_a     8.42652
_cell_length_b     9.45643
_cell_length_c     8.42601
_cell_angle_alpha  116.46189
_cell_angle_beta   120.00202
_cell_angle_gamma  90.00000
_cell_volume       498.57908
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  S1 S 0.22303 0.68525 0.96239 1.00000
  S2 S 0.22302 0.68527 0.44604 1.00000
  S3 S 0.27042 0.31137 0.54083 1.00000
  S4 S 0.73937 0.68525 0.96239 1.00000
  S5 S 0.26063 0.31475 0.03761 1.00000
  S6 S 0.72958 0.68863 0.45917 1.00000
  S7 S 0.77698 0.31473 0.55396 1.00000
  S8 S 0.77697 0.31475 0.03761 1.00000
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