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Rb4PrNd3S8

Alexandria ALEX

Alex-ID: agm045505819 · Space group: R-3m (#166)

Basic Information

Formula
Rb4PrNd3S8
Alex-ID
agm045505819
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
479.64
ų
Cell a
9.1437
Å
Cell b
9.1437
Å
Cell c
9.1437
Å
α angle
55.15
°
β angle
55.15
°
γ angle
55.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4PrNd3S8
Rb
4.00 · 25.0%
Pr
1.00 · 6.3%
Nd
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-2.1528
eV/atom
Corrected total energy
-90.4358
eV
Raw total energy
-85.1281
eV

Electronic Structure

Indirect band gap
2.2604
eV
Direct band gap
2.2604
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

RbPrS2 RbNdS2

Computed at

2025-01-19 10:21:48

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: agm045505819).

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 agm045505819
data_agm045505819
_cell_length_a     9.14373
_cell_length_b     9.14373
_cell_length_c     9.14373
_cell_angle_alpha  55.15226
_cell_angle_beta   55.15226
_cell_angle_gamma  55.15226
_cell_volume       479.64037
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  S1 S 0.73098 0.23340 0.23340 1.00000
  S2 S 0.23340 0.73098 0.23340 1.00000
  S3 S 0.26762 0.26762 0.26762 1.00000
  S4 S 0.23340 0.23340 0.73098 1.00000
  S5 S 0.76660 0.76660 0.26902 1.00000
  S6 S 0.73238 0.73238 0.73238 1.00000
  S7 S 0.76660 0.26902 0.76660 1.00000
  S8 S 0.26902 0.76660 0.76660 1.00000
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