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Na2Sb(RhS3)2

Alexandria ALEX

Alex-ID: agm004586367 · Space group: C2/m (#12)

Basic Information

Formula
Na2Sb(RhS3)2
Alex-ID
agm004586367
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.78
ų
Cell a
6.3472
Å
Cell b
6.3472
Å
Cell c
6.9806
Å
α angle
98.34
°
β angle
98.34
°
γ angle
120.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sb(RhS3)2
Na
2.00 · 18.2%
Sb
1.00 · 9.1%
Rh
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-0.9679
eV/atom
Corrected total energy
-56.8750
eV
Raw total energy
-52.8942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

NaRhS2 NaSbS2 Rh3S8 SbRhS

Computed at

2022-06-24 04:27:34.030633

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: agm004586367).

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 agm004586367
data_agm004586367
_cell_length_a     6.34722
_cell_length_b     6.34722
_cell_length_c     6.98058
_cell_angle_alpha  98.34193
_cell_angle_beta   98.34193
_cell_angle_gamma  120.84716
_cell_volume       230.77902
_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 0.83990 0.16010 0.00000 1.00000
  Na2 Na 0.16010 0.83990 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33285 0.66715 0.50000 1.00000
  Rh2 Rh 0.66715 0.33285 0.50000 1.00000
  S1 S 0.70479 0.70479 0.69975 1.00000
  S2 S 0.06036 0.42269 0.69610 1.00000
  S3 S 0.29521 0.29521 0.30025 1.00000
  S4 S 0.42269 0.06036 0.69610 1.00000
  S5 S 0.93964 0.57731 0.30390 1.00000
  S6 S 0.57731 0.93964 0.30390 1.00000
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