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Na2Li3IrF12

Alexandria ALEX

Alex-ID: agm004497685 · Space group: R-3m (#166)

Basic Information

Formula
Na2Li3IrF12
Alex-ID
agm004497685
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
273.38
ų
Cell a
8.2306
Å
Cell b
8.2306
Å
Cell c
8.2306
Å
α angle
47.08
°
β angle
47.08
°
γ angle
47.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Li3IrF12
Na
2.00 · 11.1%
Li
3.00 · 16.7%
Ir
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
-2.3112
eV/atom
Corrected total energy
-75.8890
eV
Raw total energy
-75.8890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7783
Total magnetisation
4.0026
μB

Additional Information

Prototype ID

AB2C3D12_104_spg166

Decomposition

NaF3 IrF6 NaF LiF

Computed at

2022-06-20 05:27:20.484327

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: agm004497685).

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 agm004497685
data_agm004497685
_cell_length_a     8.23062
_cell_length_b     8.23062
_cell_length_c     8.23062
_cell_angle_alpha  47.08051
_cell_angle_beta   47.08051
_cell_angle_gamma  47.08051
_cell_volume       273.37805
_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 0.56778 0.56778 0.56778 1.00000
  Na2 Na 0.43222 0.43222 0.43222 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  F1 F 0.34598 0.34598 0.90569 1.00000
  F2 F 0.91375 0.91375 0.32185 1.00000
  F3 F 0.32185 0.91375 0.91375 1.00000
  F4 F 0.90569 0.34598 0.34598 1.00000
  F5 F 0.91375 0.32185 0.91375 1.00000
  F6 F 0.34598 0.90569 0.34598 1.00000
  F7 F 0.65402 0.65402 0.09431 1.00000
  F8 F 0.08625 0.08625 0.67815 1.00000
  F9 F 0.67815 0.08625 0.08625 1.00000
  F10 F 0.09431 0.65402 0.65402 1.00000
  F11 F 0.08625 0.67815 0.08625 1.00000
  F12 F 0.65402 0.09431 0.65402 1.00000
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