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Na2DyNi3F12

Alexandria ALEX

Alex-ID: agm004497152 · Space group: R-3m (#166)

Basic Information

Formula
Na2DyNi3F12
Alex-ID
agm004497152
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
243.61
ų
Cell a
6.7340
Å
Cell b
6.7340
Å
Cell c
6.7340
Å
α angle
65.92
°
β angle
65.92
°
γ angle
65.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2DyNi3F12
Na
2.00 · 11.1%
Dy
1.00 · 5.6%
Ni
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1079
eV/atom
Formation energy
-2.6852
eV/atom
Corrected total energy
-89.9745
eV
Raw total energy
-83.4825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.8348
Total magnetisation
4.9937
μB

Additional Information

Prototype ID

AB2C3D12_116_spg166

Decomposition

Na3NiF6 Na2NiF6 DyF3 NiF2

Computed at

2022-06-20 00:52:30.499279

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: agm004497152).

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 agm004497152
data_agm004497152
_cell_length_a     6.73403
_cell_length_b     6.73403
_cell_length_c     6.73403
_cell_angle_alpha  65.92035
_cell_angle_beta   65.92035
_cell_angle_gamma  65.92035
_cell_volume       243.61329
_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 0.63571 0.63571 0.63571 1.00000
  Na2 Na 0.36429 0.36429 0.36429 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  F1 F 0.26224 0.26224 0.88998 1.00000
  F2 F 0.86124 0.86124 0.40399 1.00000
  F3 F 0.40399 0.86124 0.86124 1.00000
  F4 F 0.88998 0.26224 0.26224 1.00000
  F5 F 0.86124 0.40399 0.86124 1.00000
  F6 F 0.26224 0.88998 0.26224 1.00000
  F7 F 0.73776 0.73776 0.11002 1.00000
  F8 F 0.13876 0.13876 0.59601 1.00000
  F9 F 0.59601 0.13876 0.13876 1.00000
  F10 F 0.11002 0.73776 0.73776 1.00000
  F11 F 0.13876 0.59601 0.13876 1.00000
  F12 F 0.73776 0.11002 0.73776 1.00000
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