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Na2IrF7

Alexandria ALEX

Alex-ID: agm005846232 · Space group: C2/c (#15)

Basic Information

Formula
Na2IrF7
Alex-ID
agm005846232
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
275.71
ų
Cell a
6.1831
Å
Cell b
7.1729
Å
Cell c
7.5791
Å
α angle
75.33
°
β angle
65.93
°
γ angle
64.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2IrF7
Na
4.00 · 20.0%
Ir
2.00 · 10.0%
F
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-2.2802
eV/atom
Corrected total energy
-88.4897
eV
Raw total energy
-88.4897
eV

Electronic Structure

Indirect band gap
0.8269
eV
Direct band gap
0.8481
eV
DOS at Fermi level
-0.4671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_302_spg15

Decomposition

NaIrF6 NaF

Computed at

2023-07-25 23:39:25.637893

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: agm005846232).

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 agm005846232
data_agm005846232
_cell_length_a     6.18314
_cell_length_b     7.17291
_cell_length_c     7.57913
_cell_angle_alpha  75.33058
_cell_angle_beta   65.92667
_cell_angle_gamma  64.46855
_cell_volume       275.71073
_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 0.61694 0.89450 0.71279 1.00000
  Na2 Na 0.77577 0.39450 0.21279 1.00000
  Na3 Na 0.22423 0.60550 0.78721 1.00000
  Na4 Na 0.38306 0.10550 0.28721 1.00000
  Ir1 Ir 0.86701 0.25000 0.75000 1.00000
  Ir2 Ir 0.13299 0.75000 0.25000 1.00000
  F1 F 0.64068 0.54382 0.77525 1.00000
  F2 F 0.04026 0.04382 0.27525 1.00000
  F3 F 0.26261 0.84162 0.97093 1.00000
  F4 F 0.24468 0.13546 0.62704 1.00000
  F5 F 0.55194 0.25000 0.75000 1.00000
  F6 F 0.92484 0.34162 0.47093 1.00000
  F7 F 0.00717 0.36454 0.87296 1.00000
  F8 F 0.99283 0.63546 0.12704 1.00000
  F9 F 0.07516 0.65838 0.52907 1.00000
  F10 F 0.44806 0.75000 0.25000 1.00000
  F11 F 0.75532 0.86454 0.37296 1.00000
  F12 F 0.73739 0.15838 0.02907 1.00000
  F13 F 0.95974 0.95618 0.72475 1.00000
  F14 F 0.35932 0.45618 0.22475 1.00000
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