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Rb4Np3PaS8

Alexandria ALEX

Alex-ID: agm004727140 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4Np3PaS8
Alex-ID
agm004727140
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
448.53
ų
Cell a
8.1948
Å
Cell b
9.0482
Å
Cell c
8.1947
Å
α angle
116.93
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Np3PaS8
Rb
4.00 · 25.0%
Np
3.00 · 18.8%
Pa
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-1.7336
eV/atom
Corrected total energy
-112.9488
eV
Raw total energy
-107.6412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
30.9652
Total magnetisation
14.0024
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

RbNpS2 NpS Rb3PaS4

Computed at

2023-02-05 16:54:11.263729

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: agm004727140).

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 agm004727140
data_agm004727140
_cell_length_a     8.19479
_cell_length_b     9.04817
_cell_length_c     8.19473
_cell_angle_alpha  116.92848
_cell_angle_beta   120.00022
_cell_angle_gamma  90.00000
_cell_volume       448.52927
_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 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  S1 S 0.22822 0.69275 0.96455 1.00000
  S2 S 0.22823 0.69276 0.45646 1.00000
  S3 S 0.26981 0.30945 0.53962 1.00000
  S4 S 0.73633 0.69275 0.96455 1.00000
  S5 S 0.26367 0.30725 0.03545 1.00000
  S6 S 0.73019 0.69055 0.46038 1.00000
  S7 S 0.77177 0.30724 0.54354 1.00000
  S8 S 0.77178 0.30725 0.03545 1.00000
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