Navigation

HEAS Data Platform · Materials Science Database

Na8In4F

Alexandria ALEX

Alex-ID: agm097734826 · Space group: Cm (#8)

Basic Information

Formula
Na8In4F
Alex-ID
agm097734826
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
355.61
ų
Cell a
3.4027
Å
Cell b
12.5081
Å
Cell c
10.0639
Å
α angle
122.21
°
β angle
80.64
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8In4F
Na
8.00 · 61.5%
In
4.00 · 30.8%
F
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.4700
eV/atom
Corrected total energy
-29.1609
eV
Raw total energy
-29.1609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1173_spg8

Decomposition

Na2In NaIn NaF

Computed at

2025-06-15 11:08:20

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: agm097734826).

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 agm097734826
data_agm097734826
_cell_length_a     3.40267
_cell_length_b     12.50812
_cell_length_c     10.06389
_cell_angle_alpha  122.21338
_cell_angle_beta   80.63680
_cell_angle_gamma  89.96482
_cell_volume       355.60566
_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 0.75686 0.86858 0.25714 1.00000
  Na2 Na 0.76454 0.36349 0.24770 1.00000
  Na3 Na 0.58929 0.34050 0.58038 1.00000
  Na4 Na 0.59109 0.84277 0.58336 1.00000
  Na5 Na 0.28381 0.07695 0.20727 1.00000
  Na6 Na 0.27842 0.58999 0.22005 1.00000
  Na7 Na 0.43689 0.62441 0.89344 1.00000
  Na8 Na 0.43020 0.13425 0.90670 1.00000
  In1 In 0.94157 0.85484 0.88525 1.00000
  In2 In 0.93821 0.36990 0.89035 1.00000
  In3 In 0.09527 0.59839 0.57617 1.00000
  In4 In 0.09241 0.10335 0.58014 1.00000
  F1 F 0.30144 0.23256 0.17204 1.00000
Get direct link