Navigation

HEAS Data Platform · Materials Science Database

Na2RhF6

Alexandria ALEX

Alex-ID: agm082138337 · Space group: P-1 (#2)

Basic Information

Formula
Na2RhF6
Alex-ID
agm082138337
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
129.85
ų
Cell a
4.9151
Å
Cell b
5.0834
Å
Cell c
5.9808
Å
α angle
112.14
°
β angle
107.96
°
γ angle
91.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2RhF6
Na
2.00 · 22.2%
Rh
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-2.4239
eV/atom
Corrected total energy
-40.3276
eV
Raw total energy
-40.3276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
9.5900
Total magnetisation
1.0135
μB

Additional Information

Prototype ID

AB2C6_1691_spg12

Decomposition

Na2RhF6

Computed at

2025-02-23 20:27:45

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: agm082138337).

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 agm082138337
data_agm082138337
_cell_length_a     4.91511
_cell_length_b     5.08344
_cell_length_c     5.98084
_cell_angle_alpha  112.13672
_cell_angle_beta   107.95813
_cell_angle_gamma  91.71541
_cell_volume       129.85327
_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 0.68296 0.67784 0.33237 1.00000
  Na2 Na 0.31704 0.32216 0.66763 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  F1 F 0.11398 0.74637 0.71606 1.00000
  F2 F 0.88602 0.25363 0.28394 1.00000
  F3 F 0.73760 0.67925 0.96163 1.00000
  F4 F 0.26240 0.32075 0.03837 1.00000
  F5 F 0.30141 0.94430 0.27200 1.00000
  F6 F 0.69859 0.05570 0.72800 1.00000
Get direct link