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NaRhF4

Alexandria ALEX

Alex-ID: agm002209783 · Space group: C2/c (#15)

Basic Information

Formula
NaRhF4
Alex-ID
agm002209783
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
166.95
ų
Cell a
5.4402
Å
Cell b
7.6342
Å
Cell c
7.6337
Å
α angle
38.13
°
β angle
60.42
°
γ angle
60.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaRhF4
Na
2.00 · 16.7%
Rh
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-2.2474
eV/atom
Corrected total energy
-55.6738
eV
Raw total energy
-55.6738
eV

Electronic Structure

Indirect band gap
0.8333
eV
Direct band gap
0.8340
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_52_spg15

Decomposition

Na3RhF6 RhF3

Computed at

2018-07-18 21:28:12

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: agm002209783).

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 agm002209783
data_agm002209783
_cell_length_a     5.44018
_cell_length_b     7.63424
_cell_length_c     7.63375
_cell_angle_alpha  38.13184
_cell_angle_beta   60.42128
_cell_angle_gamma  60.42293
_cell_volume       166.94625
_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 0.75002 0.20780 0.29212 1.00000
  Na2 Na 0.24998 0.79219 0.70787 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.49999 1.00000 0.00000 1.00000
  F1 F 0.75125 0.61552 0.28250 1.00000
  F2 F 0.25124 0.78254 0.11549 1.00000
  F3 F 0.77092 0.95636 0.73676 1.00000
  F4 F 0.27092 0.23687 0.45626 1.00000
  F5 F 0.22909 0.04362 0.26322 1.00000
  F6 F 0.72907 0.76313 0.54373 1.00000
  F7 F 0.24876 0.38447 0.71749 1.00000
  F8 F 0.74876 0.21745 0.88450 1.00000
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