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Na2CdNiF6

Alexandria ALEX

Alex-ID: agm062019526 · Space group: R3 (#146)

Basic Information

Formula
Na2CdNiF6
Alex-ID
agm062019526
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
135.89
ų
Cell a
5.8827
Å
Cell b
5.8827
Å
Cell c
5.8827
Å
α angle
57.56
°
β angle
57.56
°
γ angle
57.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CdNiF6
Na
2.00 · 20.0%
Cd
1.00 · 10.0%
Ni
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-2.5801
eV/atom
Corrected total energy
-43.6698
eV
Raw total energy
-41.5058
eV

Electronic Structure

Indirect band gap
3.8664
eV
Direct band gap
3.8664
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9987
μB

Additional Information

Prototype ID

ABC2D6_223_spg8

Decomposition

NaNiF3 NaCdF3

Computed at

2025-03-11 04:23:11

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: agm062019526).

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 agm062019526
data_agm062019526
_cell_length_a     5.88273
_cell_length_b     5.88273
_cell_length_c     5.88273
_cell_angle_alpha  57.56286
_cell_angle_beta   57.56286
_cell_angle_gamma  57.56286
_cell_volume       135.88662
_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 0.46695 0.46695 0.46695 1.00000
  Na2 Na 0.97094 0.97094 0.97094 1.00000
  Cd1 Cd 0.18528 0.18528 0.18528 1.00000
  Ni1 Ni 0.68044 0.68044 0.68044 1.00000
  F1 F 0.42254 0.03160 0.80206 1.00000
  F2 F 0.80206 0.42254 0.03160 1.00000
  F3 F 0.03160 0.80206 0.42254 1.00000
  F4 F 0.56440 0.88898 0.32544 1.00000
  F5 F 0.32544 0.56440 0.88898 1.00000
  F6 F 0.88898 0.32544 0.56440 1.00000
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