BaNaFe2F9
Alexandria ALEXAlex-ID: agm005287288 · Space group: P2_1/c (#14)
Basic Information
Formula
BaNaFe2F9
Alex-ID
agm005287288
Elements
4
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
699.00
ų
Cell a
17.4648
Å
Cell b
5.4096
Å
Cell c
9.0702
Å
α angle
54.66
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaNaFe2F9
Ba
4.00 · 7.7%
Na
4.00 · 7.7%
Fe
8.00 · 15.4%
F
36.00 · 69.2%
Energy & Stability
Energy above hull
0.3502
eV/atom
Formation energy
-2.8341
eV/atom
Corrected total energy
-279.1834
eV
Raw total energy
-257.3194
eV
Electronic Structure
Indirect band gap
2.8972
eV
Direct band gap
2.9189
eV
DOS at Fermi level
0.0000
Total magnetisation
-8.0007
μB
Additional Information
Prototype ID
ABC2D9_10_spg14
Decomposition
NaFeF4 BaFeF5
Computed at
2022-12-16 09:53:53.006410
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: agm005287288).
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 agm005287288
data_agm005287288
_cell_length_a 17.46484
_cell_length_b 5.40956
_cell_length_c 9.07018
_cell_angle_alpha 54.65721
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 698.99840
_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
Ba1 Ba 0.71550 0.34440 0.92897 1.00000
Ba2 Ba 0.21550 0.65560 0.57103 1.00000
Ba3 Ba 0.28450 0.65560 0.07103 1.00000
Ba4 Ba 0.78450 0.34440 0.42897 1.00000
Na1 Na 0.95943 0.56474 0.68739 1.00000
Na2 Na 0.45943 0.43526 0.81261 1.00000
Na3 Na 0.54057 0.56474 0.18739 1.00000
Na4 Na 0.04057 0.43526 0.31261 1.00000
Fe1 Fe 0.57940 0.01261 0.72402 1.00000
Fe2 Fe 0.12060 0.18407 0.09107 1.00000
Fe3 Fe 0.87940 0.81593 0.90893 1.00000
Fe4 Fe 0.37940 0.18407 0.59107 1.00000
Fe5 Fe 0.92060 0.01261 0.22402 1.00000
Fe6 Fe 0.42060 0.98739 0.27598 1.00000
Fe7 Fe 0.62060 0.81593 0.40893 1.00000
Fe8 Fe 0.07940 0.98739 0.77598 1.00000
F1 F 0.93169 0.83148 0.09134 1.00000
F2 F 0.43169 0.16852 0.40866 1.00000
F3 F 0.06831 0.16852 0.90866 1.00000
F4 F 0.56831 0.83148 0.59134 1.00000
F5 F 0.79179 0.64290 0.05493 1.00000
F6 F 0.29179 0.35710 0.44507 1.00000
F7 F 0.20821 0.35710 0.94507 1.00000
F8 F 0.70821 0.64290 0.55493 1.00000
F9 F 0.53139 0.99844 0.25482 1.00000
F10 F 0.03139 0.00156 0.24518 1.00000
F11 F 0.46861 0.00156 0.74518 1.00000
F12 F 0.96861 0.99844 0.75482 1.00000
F13 F 0.66119 0.20655 0.29598 1.00000
F14 F 0.16119 0.79345 0.20402 1.00000
F15 F 0.33881 0.79345 0.70402 1.00000
F16 F 0.83881 0.20655 0.79598 1.00000
F17 F 0.58053 0.16788 0.86203 1.00000
F18 F 0.08053 0.83212 0.63797 1.00000
F19 F 0.41947 0.83212 0.13797 1.00000
F20 F 0.91947 0.16788 0.36203 1.00000
F21 F 0.07622 0.58202 0.99864 1.00000
F22 F 0.57622 0.41798 0.50136 1.00000
F23 F 0.92378 0.41798 0.00136 1.00000
F24 F 0.42378 0.58202 0.49864 1.00000
F25 F 0.68607 0.00155 0.71710 1.00000
F26 F 0.18607 0.99845 0.78290 1.00000
F27 F 0.31393 0.99845 0.28290 1.00000
F28 F 0.81393 0.00155 0.21710 1.00000
F29 F 0.08085 0.38362 0.56643 1.00000
F30 F 0.58085 0.61638 0.93357 1.00000
F31 F 0.91915 0.61638 0.43357 1.00000
F32 F 0.41915 0.38362 0.06643 1.00000
F33 F 0.83648 0.79069 0.72782 1.00000
F34 F 0.33648 0.20931 0.77218 1.00000
F35 F 0.16352 0.20931 0.27218 1.00000
F36 F 0.66352 0.79069 0.22782 1.00000
