Navigation

HEAS Data Platform · Materials Science Database

Na2Bi(RhS3)2

Alexandria ALEX

Alex-ID: agm032246513 · Space group: C2/m (#12)

Basic Information

Formula
Na2Bi(RhS3)2
Alex-ID
agm032246513
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.52
ų
Cell a
6.4561
Å
Cell b
6.4561
Å
Cell c
6.9927
Å
α angle
81.54
°
β angle
98.46
°
γ angle
58.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Bi(RhS3)2
Na
2.00 · 18.2%
Bi
1.00 · 9.1%
Rh
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.9489
eV/atom
Corrected total energy
-56.4246
eV
Raw total energy
-52.4438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6516
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rh2S3 NaBiS2 NaRhS2 Rh3S8

Computed at

2025-02-27 11:46:18

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: agm032246513).

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 agm032246513
data_agm032246513
_cell_length_a     6.45608
_cell_length_b     6.45608
_cell_length_c     6.99271
_cell_angle_alpha  81.53540
_cell_angle_beta   98.46460
_cell_angle_gamma  58.69158
_cell_volume       237.52308
_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 0.84138 0.84138 0.50000 1.00000
  Na2 Na 0.15862 0.15862 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33297 0.33297 0.00000 1.00000
  Rh2 Rh 0.66703 0.66703 0.00000 1.00000
  S1 S 0.30485 0.69515 0.79682 1.00000
  S2 S 0.56697 0.05956 0.80256 1.00000
  S3 S 0.69515 0.30485 0.20318 1.00000
  S4 S 0.94044 0.43303 0.80256 1.00000
  S5 S 0.43303 0.94044 0.19744 1.00000
  S6 S 0.05956 0.56697 0.19744 1.00000
Get direct link