Na11Nb2FeSi4As2(O12F)2
Alexandria ALEXAlex-ID: agm010220147 · Space group: P-1 (#2)
Basic Information
Formula
Na11Nb2FeSi4As2(O12F)2
Alex-ID
agm010220147
Elements
7
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
607.67
ų
Cell a
5.5931
Å
Cell b
7.2573
Å
Cell c
15.0492
Å
α angle
91.88
°
β angle
95.50
°
γ angle
90.58
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na11Nb2FeSi4As2(O12F)2
Na
11.00 · 23.9%
Nb
2.00 · 4.3%
Fe
1.00 · 2.2%
Si
4.00 · 8.7%
As
2.00 · 4.3%
O
24.00 · 52.2%
F
2.00 · 4.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6331
eV/atom
Corrected total energy
-317.0640
eV
Raw total energy
-297.4761
eV
Electronic Structure
Indirect band gap
2.8928
eV
Direct band gap
2.9263
eV
DOS at Fermi level
0.0000
Total magnetisation
5.1650
μB
Additional Information
Prototype ID
AB2C2D2E4F11G24_0_spg2
Decomposition
Na11Nb2FeSi4As2(O12F)2
Computed at
2024-10-25 11:26:04.794356
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: agm010220147).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010220147
data_agm010220147
_cell_length_a 5.59308
_cell_length_b 7.25728
_cell_length_c 15.04923
_cell_angle_alpha 91.88082
_cell_angle_beta 95.49787
_cell_angle_gamma 90.58102
_cell_volume 607.66520
_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 0.24006 0.73612 0.07054 1.00000
Na2 Na 0.75994 0.26388 0.92946 1.00000
Na3 Na 0.29715 0.00163 0.27015 1.00000
Na4 Na 0.70285 0.99837 0.72985 1.00000
Na5 Na 0.82120 0.00705 0.11477 1.00000
Na6 Na 0.17880 0.99295 0.88523 1.00000
Na7 Na 0.00000 0.50000 0.50000 1.00000
Na8 Na 0.81194 0.50023 0.14354 1.00000
Na9 Na 0.18806 0.49977 0.85646 1.00000
Na10 Na 0.49638 0.24211 0.50135 1.00000
Na11 Na 0.50362 0.75789 0.49865 1.00000
Nb1 Nb 0.30200 0.49105 0.28888 1.00000
Nb2 Nb 0.69800 0.50895 0.71112 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Si1 Si 0.18225 0.21990 0.68860 1.00000
Si2 Si 0.81775 0.78010 0.31140 1.00000
Si3 Si 0.80247 0.20479 0.31951 1.00000
Si4 Si 0.19753 0.79521 0.68049 1.00000
As1 As 0.32133 0.25456 0.07151 1.00000
As2 As 0.67867 0.74544 0.92849 1.00000
O1 O 0.01876 0.31245 0.27625 1.00000
O2 O 0.98124 0.68755 0.72375 1.00000
O3 O 0.83846 0.19948 0.42700 1.00000
O4 O 0.16154 0.80052 0.57300 1.00000
O5 O 0.24956 0.44810 0.13582 1.00000
O6 O 0.75044 0.55190 0.86418 1.00000
O7 O 0.20256 0.00695 0.72791 1.00000
O8 O 0.79744 0.99305 0.27209 1.00000
O9 O 0.32394 0.50820 0.40889 1.00000
O10 O 0.67606 0.49180 0.59111 1.00000
O11 O 0.54077 0.28735 0.28323 1.00000
O12 O 0.45923 0.71265 0.71677 1.00000
O13 O 0.56872 0.67562 0.26697 1.00000
O14 O 0.43128 0.32438 0.73303 1.00000
O15 O 0.62609 0.25754 0.06617 1.00000
O16 O 0.37391 0.74246 0.93383 1.00000
O17 O 0.23513 0.05184 0.11672 1.00000
O18 O 0.76487 0.94816 0.88328 1.00000
O19 O 0.18146 0.27027 0.96495 1.00000
O20 O 0.81854 0.72973 0.03505 1.00000
O21 O 0.05069 0.69647 0.26405 1.00000
O22 O 0.94931 0.30353 0.73595 1.00000
O23 O 0.15712 0.21201 0.58074 1.00000
O24 O 0.84288 0.78799 0.41926 1.00000
F1 F 0.27812 0.00223 0.42438 1.00000
F2 F 0.72188 0.99777 0.57562 1.00000
