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Na2Pa2RhS6

Alexandria ALEX

Alex-ID: agm004586397 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Pa2RhS6
Alex-ID
agm004586397
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.56
ų
Cell a
6.6644
Å
Cell b
6.6644
Å
Cell c
7.1567
Å
α angle
98.25
°
β angle
98.25
°
γ angle
121.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pa2RhS6
Na
2.00 · 18.2%
Pa
2.00 · 18.2%
Rh
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-1.6080
eV/atom
Corrected total energy
-71.4393
eV
Raw total energy
-67.4585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
6.8735
Total magnetisation
0.9023
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

NaPaS3 Na3PaS4 PaRh3 Rh17S15

Computed at

2022-06-24 04:32:09.201069

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: agm004586397).

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 agm004586397
data_agm004586397
_cell_length_a     6.66438
_cell_length_b     6.66438
_cell_length_c     7.15671
_cell_angle_alpha  98.24634
_cell_angle_beta   98.24634
_cell_angle_gamma  121.02767
_cell_volume       260.55785
_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 0.83839 0.16161 0.00000 1.00000
  Na2 Na 0.16161 0.83839 0.00000 1.00000
  Pa1 Pa 0.33611 0.66389 0.50000 1.00000
  Pa2 Pa 0.66389 0.33611 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75222 0.75222 0.71576 1.00000
  S2 S 0.06859 0.40924 0.72092 1.00000
  S3 S 0.24778 0.24778 0.28424 1.00000
  S4 S 0.40924 0.06859 0.72092 1.00000
  S5 S 0.93141 0.59076 0.27908 1.00000
  S6 S 0.59076 0.93141 0.27908 1.00000
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