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NaRhF6

Alexandria ALEX

Alex-ID: agm079749124 · Space group: P1 (#1)

Basic Information

Formula
NaRhF6
Alex-ID
agm079749124
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
125.49
ų
Cell a
5.3258
Å
Cell b
5.4784
Å
Cell c
5.3056
Å
α angle
107.47
°
β angle
121.55
°
γ angle
84.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaRhF6
Na
1.00 · 12.5%
Rh
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-2.1259
eV/atom
Corrected total energy
-34.2006
eV
Raw total energy
-34.2006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
7.2839
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

NaRhF6

Computed at

2025-02-04 13:54:07

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: agm079749124).

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 agm079749124
data_agm079749124
_cell_length_a     5.32578
_cell_length_b     5.47843
_cell_length_c     5.30559
_cell_angle_alpha  107.46809
_cell_angle_beta   121.54568
_cell_angle_gamma  84.47558
_cell_volume       125.48903
_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 0.42055 0.32883 0.88282 1.00000
  Rh1 Rh 0.79824 0.80988 0.73138 1.00000
  F1 F 0.07430 0.59330 0.95314 1.00000
  F2 F 0.81630 0.03107 0.09500 1.00000
  F3 F 0.77154 0.59229 0.36060 1.00000
  F4 F 0.52117 0.02822 0.51511 1.00000
  F5 F 0.48487 0.60241 0.65460 1.00000
  F6 F 0.11303 0.01401 0.80735 1.00000
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