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Na2Pa(RhS3)2

Alexandria ALEX

Alex-ID: agm034678884 · Space group: C2/m (#12)

Basic Information

Formula
Na2Pa(RhS3)2
Alex-ID
agm034678884
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.16
ų
Cell a
6.2053
Å
Cell b
6.2053
Å
Cell c
7.2379
Å
α angle
82.20
°
β angle
97.80
°
γ angle
59.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pa(RhS3)2
Na
2.00 · 18.2%
Pa
1.00 · 9.1%
Rh
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-1.4013
eV/atom
Corrected total energy
-67.0186
eV
Raw total energy
-63.0378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.3039
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

AB2C2D6_291_spg12

Decomposition

NaPaS3 Rh17S15 Na3PaS4 Rh3S4

Computed at

2024-12-03 11:12:06

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: agm034678884).

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 agm034678884
data_agm034678884
_cell_length_a     6.20527
_cell_length_b     6.20527
_cell_length_c     7.23793
_cell_angle_alpha  82.19653
_cell_angle_beta   97.80347
_cell_angle_gamma  59.19800
_cell_volume       230.16377
_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
  Na1 Na 0.83913 0.83913 0.50000 1.00000
  Na2 Na 0.16087 0.16087 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33410 0.33410 0.00000 1.00000
  Rh2 Rh 0.66590 0.66590 0.00000 1.00000
  S1 S 0.29936 0.70064 0.79273 1.00000
  S2 S 0.57136 0.06166 0.79543 1.00000
  S3 S 0.70064 0.29936 0.20727 1.00000
  S4 S 0.93834 0.42864 0.79543 1.00000
  S5 S 0.42864 0.93834 0.20457 1.00000
  S6 S 0.06166 0.57136 0.20457 1.00000
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