Na5Al3F14
Alexandria ALEXAlex-ID: agm008192913 · Space group: P2_1/c (#14)
Basic Information
Formula
Na5Al3F14
Alex-ID
agm008192913
Elements
3
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
536.20
ų
Cell a
7.1269
Å
Cell b
7.1695
Å
Cell c
12.6608
Å
α angle
55.98
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na5Al3F14
Na
10.00 · 22.7%
Al
6.00 · 13.6%
F
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.5357
eV/atom
Corrected total energy
-231.0120
eV
Raw total energy
-231.0120
eV
Electronic Structure
Indirect band gap
6.5596
eV
Direct band gap
6.5813
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0005
μB
Additional Information
Prototype ID
A3B5C14_0_spg94
Decomposition
Na5Al3F14
Computed at
2024-07-21 08:02:31.483643
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: agm008192913).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008192913
data_agm008192913
_cell_length_a 7.12687
_cell_length_b 7.16954
_cell_length_c 12.66083
_cell_angle_alpha 55.97973
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 536.19553
_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 0.24265 0.48571 0.24287 1.00000
Na2 Na 0.20629 0.99206 0.74823 1.00000
Na3 Na 0.50000 0.50000 0.00000 1.00000
Na4 Na 0.75735 0.51429 0.75713 1.00000
Na5 Na 0.74265 0.51429 0.25713 1.00000
Na6 Na 0.70629 0.00794 0.75177 1.00000
Na7 Na 0.25735 0.48571 0.74287 1.00000
Na8 Na 0.79371 0.00794 0.25177 1.00000
Na9 Na 0.29371 0.99206 0.24823 1.00000
Na10 Na 0.00000 0.50000 0.50000 1.00000
Al1 Al 0.50000 0.50000 0.50000 1.00000
Al2 Al 0.50000 0.00000 0.50000 1.00000
Al3 Al 0.00000 0.50000 0.00000 1.00000
Al4 Al 0.00000 0.00000 0.00000 1.00000
Al5 Al 0.50000 0.00000 0.00000 1.00000
Al6 Al 0.00000 0.00000 0.50000 1.00000
F1 F 0.74783 0.98717 0.46488 1.00000
F2 F 0.16298 0.60478 0.86815 1.00000
F3 F 0.44622 0.94765 0.87843 1.00000
F4 F 0.55378 0.05235 0.12157 1.00000
F5 F 0.94800 0.24716 0.00091 1.00000
F6 F 0.33702 0.60478 0.36815 1.00000
F7 F 0.75217 0.98717 0.96488 1.00000
F8 F 0.30272 0.36199 0.60891 1.00000
F9 F 0.00087 0.69609 0.61602 1.00000
F10 F 0.54121 0.82221 0.66922 1.00000
F11 F 0.24783 0.01283 0.03512 1.00000
F12 F 0.25217 0.01283 0.53512 1.00000
F13 F 0.04121 0.17779 0.83078 1.00000
F14 F 0.94622 0.05235 0.62157 1.00000
F15 F 0.50087 0.30391 0.88398 1.00000
F16 F 0.49913 0.69609 0.11602 1.00000
F17 F 0.55200 0.24716 0.50091 1.00000
F18 F 0.83702 0.39522 0.13185 1.00000
F19 F 0.05200 0.75284 0.99909 1.00000
F20 F 0.44800 0.75284 0.49909 1.00000
F21 F 0.80272 0.63801 0.89109 1.00000
F22 F 0.69728 0.63801 0.39109 1.00000
F23 F 0.45879 0.17779 0.33078 1.00000
F24 F 0.66298 0.39522 0.63185 1.00000
F25 F 0.05378 0.94765 0.37843 1.00000
F26 F 0.99913 0.30391 0.38398 1.00000
F27 F 0.19728 0.36199 0.10891 1.00000
F28 F 0.95879 0.82221 0.16922 1.00000
