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RbNaPa2S5

Alexandria ALEX

Alex-ID: agm005176571 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
RbNaPa2S5
Alex-ID
agm005176571
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
450.27
ų
Cell a
7.6556
Å
Cell b
7.6556
Å
Cell c
9.3983
Å
α angle
114.03
°
β angle
114.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaPa2S5
Rb
2.00 · 11.1%
Na
2.00 · 11.1%
Pa
4.00 · 22.2%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-1.8935
eV/atom
Corrected total energy
-117.9258
eV
Raw total energy
-111.2912
eV

Electronic Structure

Indirect band gap
0.0091
eV
Direct band gap
0.0416
eV
DOS at Fermi level
8.3614
Total magnetisation
3.9444
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

RbPa2S5 Rb2Na(PaS3)2 Pa2S3 Na3PaS4

Computed at

2023-01-16 11:52:19.262757

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: agm005176571).

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 agm005176571
data_agm005176571
_cell_length_a     7.65556
_cell_length_b     7.65556
_cell_length_c     9.39834
_cell_angle_alpha  114.03424
_cell_angle_beta   114.03424
_cell_angle_gamma  90.00000
_cell_volume       450.26945
_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 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Na1 Na 0.25000 0.75000 0.50000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  Pa1 Pa 0.16087 0.33913 0.00000 1.00000
  Pa2 Pa 0.66087 0.16087 0.00000 1.00000
  Pa3 Pa 0.33913 0.83913 1.00000 1.00000
  Pa4 Pa 0.83913 0.66087 0.00000 1.00000
  S1 S 0.96529 0.46529 0.22353 1.00000
  S2 S 0.74175 0.24175 0.77647 1.00000
  S3 S 0.03471 0.53471 0.77647 1.00000
  S4 S 0.24175 0.03471 0.77647 1.00000
  S5 S 0.53471 0.74175 0.77647 1.00000
  S6 S 0.75825 0.96529 0.22353 1.00000
  S7 S 0.46529 0.25825 0.22353 1.00000
  S8 S 0.25825 0.75825 0.22353 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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