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NaCdRhF6

Alexandria ALEX

Alex-ID: agm066483841 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
NaCdRhF6
Alex-ID
agm066483841
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
260.83
ų
Cell a
5.0599
Å
Cell b
5.0599
Å
Cell c
10.1876
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCdRhF6
Na
2.00 · 11.1%
Cd
2.00 · 11.1%
Rh
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3597
eV/atom
Corrected total energy
-78.7092
eV
Raw total energy
-78.7092
eV

Electronic Structure

Indirect band gap
1.5189
eV
Direct band gap
1.5189
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.2862
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

NaCdRhF6

Computed at

2024-12-17 23:24:25

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: agm066483841).

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 agm066483841
data_agm066483841
_cell_length_a     5.05992
_cell_length_b     5.05992
_cell_length_c     10.18755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.82954
_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 0.50000 0.50000 0.49914 1.00000
  Na2 Na 0.00000 0.00000 0.99914 1.00000
  Cd1 Cd 0.50000 0.50000 0.16923 1.00000
  Cd2 Cd 0.00000 0.00000 0.66923 1.00000
  Rh1 Rh 0.50000 0.50000 0.83298 1.00000
  Rh2 Rh 0.00000 0.00000 0.33298 1.00000
  F1 F 0.18227 0.81773 0.48377 1.00000
  F2 F 0.81773 0.18227 0.48377 1.00000
  F3 F 0.31773 0.31773 0.98377 1.00000
  F4 F 0.68227 0.68227 0.98377 1.00000
  F5 F 0.18593 0.81407 0.18331 1.00000
  F6 F 0.81407 0.18593 0.18331 1.00000
  F7 F 0.31407 0.31407 0.68331 1.00000
  F8 F 0.68593 0.68593 0.68331 1.00000
  F9 F 0.78205 0.21795 0.83233 1.00000
  F10 F 0.21795 0.78205 0.83233 1.00000
  F11 F 0.71795 0.71795 0.33233 1.00000
  F12 F 0.28205 0.28205 0.33233 1.00000
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