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NaIn2BiF6

Alexandria ALEX

Alex-ID: agm004972073 · Space group: R3 (#146)

Basic Information

Formula
NaIn2BiF6
Alex-ID
agm004972073
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
186.97
ų
Cell a
6.6564
Å
Cell b
6.6571
Å
Cell c
6.2052
Å
α angle
89.98
°
β angle
122.42
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn2BiF6
Na
1.00 · 10.0%
In
2.00 · 20.0%
Bi
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-2.4517
eV/atom
Corrected total energy
-43.7795
eV
Raw total energy
-43.7795
eV

Electronic Structure

Indirect band gap
3.0991
eV
Direct band gap
3.1741
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

NaInF4 InF2 Bi

Computed at

2022-07-23 04:59:26.087734

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: agm004972073).

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 agm004972073
data_agm004972073
_cell_length_a     6.65641
_cell_length_b     6.65711
_cell_length_c     6.20520
_cell_angle_alpha  89.98332
_cell_angle_beta   122.41902
_cell_angle_gamma  120.02690
_cell_volume       186.96550
_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 0.02271 0.51087 0.51972 1.00000
  In1 In 0.55087 0.77501 0.31172 1.00000
  In2 In 0.55292 0.27589 0.81439 1.00000
  Bi1 Bi 0.02976 0.01441 0.03014 1.00000
  F1 F 0.53320 0.79545 0.70694 1.00000
  F2 F 0.50452 0.20935 0.16851 1.00000
  F3 F 0.88882 0.67807 0.16871 1.00000
  F4 F 0.97323 0.29416 0.16869 1.00000
  F5 F 0.92532 0.73675 0.70682 1.00000
  F6 F 0.98423 0.18769 0.70690 1.00000
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