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NaInF4

Alexandria ALEX

Alex-ID: agm064032023 · Space group: C2/m (#12)

Basic Information

Formula
NaInF4
Alex-ID
agm064032023
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.31
ų
Cell a
5.5142
Å
Cell b
5.5142
Å
Cell c
5.6593
Å
α angle
89.61
°
β angle
90.39
°
γ angle
102.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaInF4
Na
2.00 · 16.7%
In
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-2.9190
eV/atom
Corrected total energy
-54.5701
eV
Raw total energy
-54.5701
eV

Electronic Structure

Indirect band gap
4.2124
eV
Direct band gap
4.2124
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1718
μB

Additional Information

Prototype ID

ABC4_91_spg1

Decomposition

NaInF4

Computed at

2025-01-02 09:10:15

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: agm064032023).

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 agm064032023
data_agm064032023
_cell_length_a     5.51423
_cell_length_b     5.51423
_cell_length_c     5.65933
_cell_angle_alpha  89.61152
_cell_angle_beta   90.38848
_cell_angle_gamma  102.00779
_cell_volume       168.30997
_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 0.23119 0.23119 0.00000 1.00000
  Na2 Na 0.76881 0.76881 0.00000 1.00000
  In1 In 0.29226 0.70774 0.45836 1.00000
  In2 In 0.70774 0.29226 0.54164 1.00000
  F1 F 0.46683 0.53317 0.73144 1.00000
  F2 F 0.53317 0.46683 0.26856 1.00000
  F3 F 0.35907 0.04601 0.66185 1.00000
  F4 F 0.84410 0.15590 0.84157 1.00000
  F5 F 0.04601 0.35907 0.33815 1.00000
  F6 F 0.64093 0.95399 0.33815 1.00000
  F7 F 0.95399 0.64093 0.66185 1.00000
  F8 F 0.15590 0.84410 0.15843 1.00000
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