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Rb4Pa3FeS8

Alexandria ALEX

Alex-ID: agm004727005 · Space group: R-3m (#166)

Basic Information

Formula
Rb4Pa3FeS8
Alex-ID
agm004727005
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
428.62
ų
Cell a
7.9890
Å
Cell b
9.0254
Å
Cell c
7.9828
Å
α angle
116.21
°
β angle
120.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Pa3FeS8
Rb
4.00 · 25.0%
Pa
3.00 · 18.8%
Fe
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1854
eV/atom
Formation energy
-1.5880
eV/atom
Corrected total energy
-99.2566
eV
Raw total energy
-93.9489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.5238
Total magnetisation
6.9066
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Rb2Pa2S5 Pa2S3 Rb3PaS4 Fe

Computed at

2023-02-05 14:05:49.553539

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: agm004727005).

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 agm004727005
data_agm004727005
_cell_length_a     7.98899
_cell_length_b     9.02535
_cell_length_c     7.98279
_cell_angle_alpha  116.21102
_cell_angle_beta   120.02572
_cell_angle_gamma  90.00000
_cell_volume       428.62127
_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
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  S1 S 0.22754 0.69035 0.96288 1.00000
  S2 S 0.22688 0.68985 0.45375 1.00000
  S3 S 0.26734 0.30211 0.53467 1.00000
  S4 S 0.73534 0.69035 0.96288 1.00000
  S5 S 0.26466 0.30965 0.03712 1.00000
  S6 S 0.73266 0.69789 0.46533 1.00000
  S7 S 0.77312 0.31015 0.54625 1.00000
  S8 S 0.77246 0.30965 0.03712 1.00000
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