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Na2Nb2RhS6

Alexandria ALEX

Alex-ID: agm004586355 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Nb2RhS6
Alex-ID
agm004586355
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.02
ų
Cell a
6.1280
Å
Cell b
6.1280
Å
Cell c
7.1942
Å
α angle
96.94
°
β angle
96.94
°
γ angle
121.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Nb2RhS6
Na
2.00 · 18.2%
Nb
2.00 · 18.2%
Rh
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-1.2769
eV/atom
Corrected total energy
-68.9398
eV
Raw total energy
-64.9590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
5.7352
Total magnetisation
0.8915
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na9(NbS2)14 Na(NbS2)3 NaRhS2

Computed at

2022-06-24 04:19:16.290509

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: agm004586355).

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 agm004586355
data_agm004586355
_cell_length_a     6.12799
_cell_length_b     6.12799
_cell_length_c     7.19423
_cell_angle_alpha  96.94460
_cell_angle_beta   96.94460
_cell_angle_gamma  121.56219
_cell_volume       223.02268
_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 0.82417 0.17583 0.00000 1.00000
  Na2 Na 0.17583 0.82417 0.00000 1.00000
  Nb1 Nb 0.36188 0.63812 0.50000 1.00000
  Nb2 Nb 0.63812 0.36188 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75164 0.75164 0.73021 1.00000
  S2 S 0.04695 0.38686 0.69471 1.00000
  S3 S 0.24836 0.24836 0.26979 1.00000
  S4 S 0.38686 0.04695 0.69471 1.00000
  S5 S 0.95305 0.61314 0.30529 1.00000
  S6 S 0.61314 0.95305 0.30529 1.00000
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