Na9Fe3As4O16F3
Alexandria ALEXAlex-ID: agm010650243 · Space group: P6_3 (#173)
Basic Information
Formula
Na9Fe3As4O16F3
Alex-ID
agm010650243
Elements
5
Sites
70
Space group
P6_3 (#173)
Crystal system
hexagonal
Volume
951.34
ų
Cell a
14.0620
Å
Cell b
14.0620
Å
Cell c
5.5554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na9Fe3As4O16F3
Na
18.00 · 25.7%
Fe
6.00 · 8.6%
As
8.00 · 11.4%
O
32.00 · 45.7%
F
6.00 · 8.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.1412
eV/atom
Corrected total energy
-428.7827
eV
Raw total energy
-389.9114
eV
Electronic Structure
Indirect band gap
2.2548
eV
Direct band gap
2.2577
eV
DOS at Fermi level
0.0000
Total magnetisation
24.0000
μB
Additional Information
Prototype ID
A3B3C4D9E16_0_spg173
Decomposition
Na9Fe3As4O16F3
Computed at
2024-08-25 00:02:50.184880
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: agm010650243).
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 agm010650243
data_agm010650243
_cell_length_a 14.06200
_cell_length_b 14.06200
_cell_length_c 5.55536
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 951.34366
_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 0.18463 0.09596 0.24191 1.00000
Na2 Na 0.91133 0.81537 0.24191 1.00000
Na3 Na 0.90404 0.08867 0.24191 1.00000
Na4 Na 0.81537 0.90404 0.74191 1.00000
Na5 Na 0.08867 0.18463 0.74191 1.00000
Na6 Na 0.09596 0.91133 0.74191 1.00000
Na7 Na 0.42334 0.58103 0.31949 1.00000
Na8 Na 0.15769 0.57666 0.31949 1.00000
Na9 Na 0.41897 0.84231 0.31949 1.00000
Na10 Na 0.57666 0.41897 0.81949 1.00000
Na11 Na 0.84231 0.42334 0.81949 1.00000
Na12 Na 0.58103 0.15769 0.81949 1.00000
Na13 Na 0.34307 0.42361 0.78165 1.00000
Na14 Na 0.08054 0.65693 0.78165 1.00000
Na15 Na 0.57639 0.91946 0.78165 1.00000
Na16 Na 0.65693 0.57639 0.28165 1.00000
Na17 Na 0.91946 0.34307 0.28165 1.00000
Na18 Na 0.42361 0.08054 0.28165 1.00000
Fe1 Fe 0.42621 0.35312 0.27456 1.00000
Fe2 Fe 0.92691 0.57379 0.27456 1.00000
Fe3 Fe 0.64688 0.07309 0.27456 1.00000
Fe4 Fe 0.57379 0.64688 0.77456 1.00000
Fe5 Fe 0.07309 0.42621 0.77456 1.00000
Fe6 Fe 0.35312 0.92691 0.77456 1.00000
As1 As 0.16158 0.32715 0.25311 1.00000
As2 As 0.16557 0.83842 0.25311 1.00000
As3 As 0.67285 0.83443 0.25311 1.00000
As4 As 0.83842 0.67285 0.75311 1.00000
As5 As 0.83443 0.16158 0.75311 1.00000
As6 As 0.32715 0.16557 0.75311 1.00000
As7 As 0.33333 0.66667 0.84232 1.00000
As8 As 0.66667 0.33333 0.34232 1.00000
O1 O 0.20187 0.58692 0.73222 1.00000
O2 O 0.38505 0.79813 0.73222 1.00000
O3 O 0.41308 0.61495 0.73222 1.00000
O4 O 0.79813 0.41308 0.23222 1.00000
O5 O 0.61495 0.20187 0.23222 1.00000
O6 O 0.58692 0.38505 0.23222 1.00000
O7 O 0.09125 0.18763 0.30097 1.00000
O8 O 0.09638 0.90875 0.30097 1.00000
O9 O 0.81237 0.90362 0.30097 1.00000
O10 O 0.90875 0.81237 0.80097 1.00000
O11 O 0.90362 0.09125 0.80097 1.00000
O12 O 0.18763 0.09638 0.80097 1.00000
O13 O 0.29622 0.38152 0.34892 1.00000
O14 O 0.08530 0.70378 0.34892 1.00000
O15 O 0.61848 0.91470 0.34892 1.00000
O16 O 0.70378 0.61848 0.84892 1.00000
O17 O 0.91470 0.29622 0.84892 1.00000
O18 O 0.38152 0.08530 0.84892 1.00000
O19 O 0.09847 0.38468 0.41402 1.00000
O20 O 0.28621 0.90153 0.41402 1.00000
O21 O 0.61532 0.71379 0.41402 1.00000
O22 O 0.90153 0.61532 0.91402 1.00000
O23 O 0.71379 0.09847 0.91402 1.00000
O24 O 0.38468 0.28621 0.91402 1.00000
O25 O 0.16144 0.35540 0.94851 1.00000
O26 O 0.19396 0.83856 0.94851 1.00000
O27 O 0.64460 0.80604 0.94851 1.00000
O28 O 0.83856 0.64460 0.44851 1.00000
O29 O 0.80604 0.16144 0.44851 1.00000
O30 O 0.35540 0.19396 0.44851 1.00000
O31 O 0.33333 0.66667 0.14994 1.00000
O32 O 0.66667 0.33333 0.64994 1.00000
F1 F 0.49581 0.51295 0.05216 1.00000
F2 F 0.01713 0.50419 0.05216 1.00000
F3 F 0.48705 0.98287 0.05216 1.00000
F4 F 0.50419 0.48705 0.55216 1.00000
F5 F 0.98287 0.49581 0.55216 1.00000
F6 F 0.51295 0.01713 0.55216 1.00000
