BaNa2Sr2Ga4F20
Alexandria ALEXAlex-ID: agm010764993 · Space group: P2_1/c (#14)
Basic Information
Formula
BaNa2Sr2Ga4F20
Alex-ID
agm010764993
Elements
5
Sites
58
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
806.44
ų
Cell a
20.1371
Å
Cell b
5.4894
Å
Cell c
9.1185
Å
α angle
53.14
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaNa2Sr2Ga4F20
Ba
2.00 · 3.4%
Na
4.00 · 6.9%
Sr
4.00 · 6.9%
Ga
8.00 · 13.8%
F
40.00 · 69.0%
Energy & Stability
Energy above hull
0.0074
eV/atom
Formation energy
-3.3998
eV/atom
Corrected total energy
-294.1224
eV
Raw total energy
-294.1224
eV
Electronic Structure
Indirect band gap
5.6985
eV
Direct band gap
5.7090
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6610
μB
Additional Information
Prototype ID
AB2C2D4E20_0_spg14
Decomposition
NaSrGaF6 NaGaF4 Ba3Na2Ga4F20 SrGaF5
Computed at
2024-07-21 10:07:26.574255
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: agm010764993).
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 agm010764993
data_agm010764993
_cell_length_a 20.13709
_cell_length_b 5.48943
_cell_length_c 9.11854
_cell_angle_alpha 53.13562
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 806.43669
_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 0.50000 0.50000 0.00000 1.00000
Ba2 Ba 0.00000 0.50000 0.50000 1.00000
Na1 Na 0.09357 0.75054 0.77403 1.00000
Na2 Na 0.40643 0.75054 0.27403 1.00000
Na3 Na 0.90643 0.24946 0.22597 1.00000
Na4 Na 0.59357 0.24946 0.72597 1.00000
Sr1 Sr 0.27504 0.48621 0.98399 1.00000
Sr2 Sr 0.22496 0.48621 0.48399 1.00000
Sr3 Sr 0.72496 0.51379 0.01601 1.00000
Sr4 Sr 0.77504 0.51379 0.51601 1.00000
Ga1 Ga 0.35952 0.05361 0.47140 1.00000
Ga2 Ga 0.14048 0.05361 0.97140 1.00000
Ga3 Ga 0.64048 0.94639 0.52860 1.00000
Ga4 Ga 0.85952 0.94639 0.02860 1.00000
Ga5 Ga 0.10655 0.23569 0.28692 1.00000
Ga6 Ga 0.39345 0.23569 0.78692 1.00000
Ga7 Ga 0.89345 0.76431 0.71308 1.00000
Ga8 Ga 0.60655 0.76431 0.21308 1.00000
F1 F 0.43332 0.16020 0.31509 1.00000
F2 F 0.06668 0.16020 0.81509 1.00000
F3 F 0.56668 0.83980 0.68491 1.00000
F4 F 0.93332 0.83980 0.18491 1.00000
F5 F 0.19744 0.32301 0.25044 1.00000
F6 F 0.30256 0.32301 0.75044 1.00000
F7 F 0.80256 0.67699 0.74956 1.00000
F8 F 0.69744 0.67699 0.24956 1.00000
F9 F 0.32054 0.44336 0.29277 1.00000
F10 F 0.17946 0.44336 0.79277 1.00000
F11 F 0.67946 0.55664 0.70723 1.00000
F12 F 0.82054 0.55664 0.20723 1.00000
F13 F 0.31580 0.87729 0.37153 1.00000
F14 F 0.18420 0.87729 0.87153 1.00000
F15 F 0.68420 0.12271 0.62847 1.00000
F16 F 0.81580 0.12271 0.12847 1.00000
F17 F 0.51332 0.80067 0.18212 1.00000
F18 F 0.98668 0.80067 0.68212 1.00000
F19 F 0.48668 0.19933 0.81788 1.00000
F20 F 0.01332 0.19933 0.31788 1.00000
F21 F 0.38484 0.22269 0.00334 1.00000
F22 F 0.11516 0.22269 0.50334 1.00000
F23 F 0.61516 0.77731 0.99666 1.00000
F24 F 0.88484 0.77731 0.49666 1.00000
F25 F 0.38250 0.80573 0.93379 1.00000
F26 F 0.11750 0.80573 0.43379 1.00000
F27 F 0.61750 0.19427 0.06621 1.00000
F28 F 0.88250 0.19427 0.56621 1.00000
F29 F 0.28827 0.95574 0.63423 1.00000
F30 F 0.21173 0.95574 0.13423 1.00000
F31 F 0.71173 0.04426 0.36577 1.00000
F32 F 0.78827 0.04426 0.86577 1.00000
F33 F 0.40395 0.26862 0.56318 1.00000
F34 F 0.09605 0.26862 0.06318 1.00000
F35 F 0.59605 0.73138 0.43682 1.00000
F36 F 0.90395 0.73138 0.93682 1.00000
F37 F 0.40836 0.68204 0.65294 1.00000
F38 F 0.09164 0.68204 0.15294 1.00000
F39 F 0.59164 0.31796 0.34706 1.00000
F40 F 0.90836 0.31796 0.84706 1.00000
