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Cs4Pr3NbS8

Alexandria ALEX

Alex-ID: agm004728883 · Space group: R-3m (#166)

Basic Information

Formula
Cs4Pr3NbS8
Alex-ID
agm004728883
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
484.27
ų
Cell a
8.3180
Å
Cell b
9.4030
Å
Cell c
8.3173
Å
α angle
116.26
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Pr3NbS8
Cs
4.00 · 25.0%
Pr
3.00 · 18.8%
Nb
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-1.8660
eV/atom
Corrected total energy
-90.7232
eV
Raw total energy
-85.4155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.4523
Total magnetisation
2.0030
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Cs3NbS4 CsPrS2 Nb14S5 Cs(Nb3S4)3

Computed at

2023-02-05 15:27:01.379431

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: agm004728883).

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 agm004728883
data_agm004728883
_cell_length_a     8.31803
_cell_length_b     9.40305
_cell_length_c     8.31729
_cell_angle_alpha  116.26296
_cell_angle_beta   120.00294
_cell_angle_gamma  90.00000
_cell_volume       484.27006
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  S1 S 0.21465 0.68133 0.96675 1.00000
  S2 S 0.21463 0.68132 0.42927 1.00000
  S3 S 0.26931 0.30803 0.53862 1.00000
  S4 S 0.75211 0.68133 0.96675 1.00000
  S5 S 0.24789 0.31867 0.03325 1.00000
  S6 S 0.73069 0.69197 0.46138 1.00000
  S7 S 0.78537 0.31868 0.57073 1.00000
  S8 S 0.78535 0.31867 0.03325 1.00000
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