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Nb3RhSe6

Alexandria ALEX

Alex-ID: agm003226504 · Space group: P6_322 (#182)

Alexandria Database API

Basic Information

Formula
Nb3RhSe6
Alex-ID
agm003226504
Elements
3
Sites
20
Space group
P6_322 (#182)
Crystal system
hexagonal
Volume
404.13
ų
Cell a
6.0638
Å
Cell b
6.0638
Å
Cell c
12.6910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3RhSe6
Nb
6.00 · 30.0%
Rh
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.7900
eV/atom
Corrected total energy
-132.8086
eV
Raw total energy
-132.8085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1436
eV
DOS at Fermi level
12.6648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_40_spg182

Decomposition

Rh2Se3 Nb4RhSe8 NbRh3

Computed at

2021-12-09 13:08:55.347683

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: agm003226504).

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 agm003226504
data_agm003226504
_cell_length_a     6.06383
_cell_length_b     6.06383
_cell_length_c     12.69095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       404.12848
_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
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  Nb3 Nb 0.33333 0.66667 0.00057 1.00000
  Nb4 Nb 0.66667 0.33333 0.99943 1.00000
  Nb5 Nb 0.66667 0.33333 0.50057 1.00000
  Nb6 Nb 0.33333 0.66667 0.49943 1.00000
  Rh1 Rh 0.33333 0.66667 0.25000 1.00000
  Rh2 Rh 0.66667 0.33333 0.75000 1.00000
  Se1 Se 0.33393 0.32646 0.36780 1.00000
  Se2 Se 0.67354 0.00747 0.36780 1.00000
  Se3 Se 0.99253 0.66607 0.36780 1.00000
  Se4 Se 0.32646 0.33393 0.63220 1.00000
  Se5 Se 0.00747 0.67354 0.63220 1.00000
  Se6 Se 0.66607 0.99253 0.63220 1.00000
  Se7 Se 0.66607 0.67354 0.86780 1.00000
  Se8 Se 0.32646 0.99253 0.86780 1.00000
  Se9 Se 0.00747 0.33393 0.86780 1.00000
  Se10 Se 0.67354 0.66607 0.13220 1.00000
  Se11 Se 0.99253 0.32646 0.13220 1.00000
  Se12 Se 0.33393 0.00747 0.13220 1.00000
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