Na2Sr2Al2PO4F9
Alexandria ALEXAlex-ID: agm005227610 · Space group: P2_1/c (#14)
Basic Information
Formula
Na2Sr2Al2PO4F9
Alex-ID
agm005227610
Elements
6
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,018.82
ų
Cell a
10.6406
Å
Cell b
5.3285
Å
Cell c
18.6499
Å
α angle
74.47
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr2Al2PO4F9
Na
8.00 · 10.0%
Sr
8.00 · 10.0%
Al
8.00 · 10.0%
P
4.00 · 5.0%
O
16.00 · 20.0%
F
36.00 · 45.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.6207
eV/atom
Corrected total energy
-495.7958
eV
Raw total energy
-484.5591
eV
Electronic Structure
Indirect band gap
5.8093
eV
Direct band gap
5.8948
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3759
μB
Additional Information
Prototype ID
AB2C2D2E4F9_0_spg14
Decomposition
Na2Sr2Al2PO4F9
Computed at
2023-02-24 11:07:48.274276
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: agm005227610).
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 agm005227610
data_agm005227610
_cell_length_a 10.64063
_cell_length_b 5.32850
_cell_length_c 18.64987
_cell_angle_alpha 74.47131
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1018.82194
_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 0.27562 0.50350 0.98051 1.00000
Na2 Na 0.74262 0.83137 0.13494 1.00000
Na3 Na 0.25738 0.16863 0.86506 1.00000
Na4 Na 0.72438 0.49650 0.01949 1.00000
Na5 Na 0.75738 0.83137 0.63494 1.00000
Na6 Na 0.77562 0.49650 0.51949 1.00000
Na7 Na 0.22438 0.50350 0.48051 1.00000
Na8 Na 0.24262 0.16863 0.36506 1.00000
Sr1 Sr 0.53900 0.67471 0.83254 1.00000
Sr2 Sr 0.46100 0.32529 0.16746 1.00000
Sr3 Sr 0.03900 0.32529 0.66746 1.00000
Sr4 Sr 0.46319 0.35624 0.64330 1.00000
Sr5 Sr 0.03681 0.35624 0.14330 1.00000
Sr6 Sr 0.96319 0.64376 0.85670 1.00000
Sr7 Sr 0.53681 0.64376 0.35670 1.00000
Sr8 Sr 0.96100 0.67471 0.33254 1.00000
Al1 Al 0.75228 0.21262 0.24142 1.00000
Al2 Al 0.50000 0.00000 0.00000 1.00000
Al3 Al 0.74772 0.21262 0.74142 1.00000
Al4 Al 0.00000 0.00000 0.50000 1.00000
Al5 Al 0.25228 0.78738 0.25858 1.00000
Al6 Al 0.24772 0.78738 0.75858 1.00000
Al7 Al 0.00000 0.00000 0.00000 1.00000
Al8 Al 0.50000 0.00000 0.50000 1.00000
P1 P 0.25002 0.87922 0.09030 1.00000
P2 P 0.24998 0.87922 0.59030 1.00000
P3 P 0.75002 0.12078 0.40970 1.00000
P4 P 0.74998 0.12078 0.90970 1.00000
O1 O 0.69976 0.04813 0.83900 1.00000
O2 O 0.82786 0.97082 0.47779 1.00000
O3 O 0.19976 0.95187 0.66100 1.00000
O4 O 0.32786 0.02918 0.02221 1.00000
O5 O 0.25518 0.58228 0.10029 1.00000
O6 O 0.38649 0.98718 0.57915 1.00000
O7 O 0.11351 0.98718 0.07915 1.00000
O8 O 0.24482 0.58228 0.60029 1.00000
O9 O 0.17214 0.02918 0.52221 1.00000
O10 O 0.75518 0.41772 0.39971 1.00000
O11 O 0.74482 0.41772 0.89971 1.00000
O12 O 0.67214 0.97082 0.97779 1.00000
O13 O 0.61351 0.01282 0.42085 1.00000
O14 O 0.80024 0.04813 0.33900 1.00000
O15 O 0.30024 0.95187 0.16100 1.00000
O16 O 0.88649 0.01282 0.92085 1.00000
F1 F 0.78683 0.36226 0.64402 1.00000
F2 F 0.96745 0.75424 0.58889 1.00000
F3 F 0.13485 0.04065 0.26161 1.00000
F4 F 0.28683 0.63774 0.85598 1.00000
F5 F 0.63485 0.95935 0.23839 1.00000
F6 F 0.13211 0.52736 0.76599 1.00000
F7 F 0.36789 0.52736 0.26599 1.00000
F8 F 0.12510 0.98051 0.78940 1.00000
F9 F 0.37490 0.98051 0.28940 1.00000
F10 F 0.03255 0.24576 0.41111 1.00000
F11 F 0.62510 0.01949 0.71060 1.00000
F12 F 0.53255 0.75424 0.08889 1.00000
F13 F 0.08970 0.27012 0.93682 1.00000
F14 F 0.71317 0.36226 0.14402 1.00000
F15 F 0.12361 0.59760 0.23496 1.00000
F16 F 0.46315 0.75048 0.95267 1.00000
F17 F 0.41030 0.27012 0.43682 1.00000
F18 F 0.21317 0.63774 0.35598 1.00000
F19 F 0.58970 0.72988 0.56318 1.00000
F20 F 0.87639 0.40240 0.76504 1.00000
F21 F 0.63211 0.47264 0.73401 1.00000
F22 F 0.96315 0.24952 0.54733 1.00000
F23 F 0.91032 0.23281 0.03606 1.00000
F24 F 0.08968 0.76719 0.96394 1.00000
F25 F 0.62361 0.40240 0.26504 1.00000
F26 F 0.03685 0.75048 0.45267 1.00000
F27 F 0.87490 0.01949 0.21060 1.00000
F28 F 0.91030 0.72988 0.06318 1.00000
F29 F 0.37639 0.59760 0.73496 1.00000
F30 F 0.86789 0.47264 0.23401 1.00000
F31 F 0.36515 0.04065 0.76161 1.00000
F32 F 0.46745 0.24576 0.91111 1.00000
F33 F 0.53685 0.24952 0.04733 1.00000
F34 F 0.58968 0.23281 0.53606 1.00000
F35 F 0.41032 0.76719 0.46394 1.00000
F36 F 0.86515 0.95935 0.73839 1.00000
