Na2Sr7Al6F34
Alexandria ALEXAlex-ID: agm005279097 · Space group: C2/m (#12)
Basic Information
Formula
Na2Sr7Al6F34
Alex-ID
agm005279097
Elements
4
Sites
49
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
644.66
ų
Cell a
9.8215
Å
Cell b
9.8215
Å
Cell c
7.3565
Å
α angle
80.41
°
β angle
80.41
°
γ angle
68.03
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr7Al6F34
Na
2.00 · 4.1%
Sr
7.00 · 14.3%
Al
6.00 · 12.2%
F
34.00 · 69.4%
Energy & Stability
Energy above hull
0.0042
eV/atom
Formation energy
-3.9959
eV/atom
Corrected total energy
-281.0348
eV
Raw total energy
-281.0348
eV
Electronic Structure
Indirect band gap
7.0119
eV
Direct band gap
7.0119
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5800
μB
Additional Information
Prototype ID
A2B6C7D34_0_spg12
Decomposition
NaSrAlF6 SrAlF5 SrF2
Computed at
2022-12-15 12:58:33.547829
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: agm005279097).
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 agm005279097
data_agm005279097
_cell_length_a 9.82147
_cell_length_b 9.82147
_cell_length_c 7.35650
_cell_angle_alpha 80.40950
_cell_angle_beta 80.40950
_cell_angle_gamma 68.03217
_cell_volume 644.66357
_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 0.50000 0.50000 0.00000 1.00000
Na2 Na 0.50000 0.50000 0.50000 1.00000
Sr1 Sr 0.55115 0.15752 0.30272 1.00000
Sr2 Sr 0.74057 0.74057 0.11695 1.00000
Sr3 Sr 0.25943 0.25943 0.88305 1.00000
Sr4 Sr 0.84248 0.44885 0.69728 1.00000
Sr5 Sr 0.15752 0.55115 0.30272 1.00000
Sr6 Sr 0.44885 0.84248 0.69728 1.00000
Sr7 Sr 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.13371 0.64788 0.79774 1.00000
Al2 Al 0.16732 0.16732 0.45948 1.00000
Al3 Al 0.86629 0.35212 0.20226 1.00000
Al4 Al 0.64788 0.13371 0.79774 1.00000
Al5 Al 0.83268 0.83268 0.54052 1.00000
Al6 Al 0.35212 0.86629 0.20226 1.00000
F1 F 0.77732 0.22399 0.79351 1.00000
F2 F 0.98845 0.22320 0.37177 1.00000
F3 F 0.22268 0.77601 0.20649 1.00000
F4 F 0.88669 0.65171 0.45737 1.00000
F5 F 0.03828 0.51773 0.81379 1.00000
F6 F 0.34829 0.11331 0.54263 1.00000
F7 F 0.75494 0.75494 0.76212 1.00000
F8 F 0.24506 0.24506 0.23788 1.00000
F9 F 0.25313 0.51351 0.96419 1.00000
F10 F 0.44627 0.74465 0.39172 1.00000
F11 F 0.22320 0.98845 0.37177 1.00000
F12 F 0.99782 0.26220 0.00786 1.00000
F13 F 0.77680 0.01155 0.62823 1.00000
F14 F 0.74687 0.48649 0.03581 1.00000
F15 F 0.73780 0.00218 0.99214 1.00000
F16 F 0.26220 0.99782 0.00786 1.00000
F17 F 0.51773 0.03828 0.81379 1.00000
F18 F 0.01155 0.77680 0.62823 1.00000
F19 F 0.11331 0.34829 0.54263 1.00000
F20 F 0.25535 0.55373 0.60828 1.00000
F21 F 0.77601 0.22268 0.20649 1.00000
F22 F 0.10106 0.10106 0.68591 1.00000
F23 F 0.96172 0.48227 0.18621 1.00000
F24 F 0.89894 0.89894 0.31409 1.00000
F25 F 0.74465 0.44627 0.39172 1.00000
F26 F 0.00218 0.73780 0.99214 1.00000
F27 F 0.65171 0.88669 0.45737 1.00000
F28 F 0.48227 0.96172 0.18621 1.00000
F29 F 0.48649 0.74687 0.03581 1.00000
F30 F 0.51351 0.25313 0.96419 1.00000
F31 F 0.22399 0.77732 0.79351 1.00000
F32 F 0.55373 0.25535 0.60828 1.00000
F33 F 0.42274 0.42274 0.28102 1.00000
F34 F 0.57726 0.57726 0.71898 1.00000
