NaSrGaH2OF6
Alexandria ALEXAlex-ID: agm006345804 · Space group: C2/c (#15)
Basic Information
Formula
NaSrGaH2OF6
Alex-ID
agm006345804
Elements
6
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
578.26
ų
Cell a
8.4365
Å
Cell b
8.4365
Å
Cell c
10.2993
Å
α angle
62.86
°
β angle
62.86
°
γ angle
82.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaSrGaH2OF6
Na
4.00 · 8.3%
Sr
4.00 · 8.3%
Ga
4.00 · 8.3%
H
8.00 · 16.7%
O
4.00 · 8.3%
F
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0122
eV/atom
Formation energy
-2.9241
eV/atom
Corrected total energy
-244.3527
eV
Raw total energy
-241.5435
eV
Electronic Structure
Indirect band gap
5.5172
eV
Direct band gap
5.5210
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2505
μB
Additional Information
Prototype ID
ABCDE2F6_1_spg15
Decomposition
NaSrGaF6 H2O
Computed at
2024-11-14 21:54:37.018357
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: agm006345804).
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 agm006345804
data_agm006345804
_cell_length_a 8.43649
_cell_length_b 8.43649
_cell_length_c 10.29933
_cell_angle_alpha 62.85612
_cell_angle_beta 62.85612
_cell_angle_gamma 82.00195
_cell_volume 578.26181
_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 0.72135 0.50134 0.99865 1.00000
Na2 Na 0.50134 0.72135 0.49865 1.00000
Na3 Na 0.49866 0.27865 0.50135 1.00000
Na4 Na 0.27865 0.49866 0.00135 1.00000
Sr1 Sr 0.08313 0.91687 0.75000 1.00000
Sr2 Sr 0.91687 0.08313 0.25000 1.00000
Sr3 Sr 0.68990 0.31010 0.75000 1.00000
Sr4 Sr 0.31010 0.68990 0.25000 1.00000
Ga1 Ga 0.40189 0.15943 0.25655 1.00000
Ga2 Ga 0.15943 0.40189 0.75655 1.00000
Ga3 Ga 0.84057 0.59811 0.24345 1.00000
Ga4 Ga 0.59811 0.84057 0.74345 1.00000
H1 H 0.77656 0.96819 0.03358 1.00000
H2 H 0.96819 0.77656 0.53358 1.00000
H3 H 0.68847 0.91049 0.95400 1.00000
H4 H 0.91049 0.68847 0.45400 1.00000
H5 H 0.03181 0.22344 0.46642 1.00000
H6 H 0.22344 0.03181 0.96642 1.00000
H7 H 0.08951 0.31153 0.54600 1.00000
H8 H 0.31153 0.08951 0.04600 1.00000
O1 O 0.76958 0.00482 0.93050 1.00000
O2 O 0.00482 0.76958 0.43050 1.00000
O3 O 0.99518 0.23042 0.56950 1.00000
O4 O 0.23042 0.99518 0.06950 1.00000
F1 F 0.59281 0.08563 0.69984 1.00000
F2 F 0.08563 0.59281 0.19984 1.00000
F3 F 0.34502 0.81013 0.81613 1.00000
F4 F 0.81013 0.34502 0.31613 1.00000
F5 F 0.34654 0.09359 0.47756 1.00000
F6 F 0.09359 0.34654 0.97756 1.00000
F7 F 0.44439 0.23033 0.03223 1.00000
F8 F 0.23033 0.44439 0.53223 1.00000
F9 F 0.15805 0.14895 0.80962 1.00000
F10 F 0.14895 0.15805 0.30962 1.00000
F11 F 0.41260 0.40335 0.69939 1.00000
F12 F 0.40335 0.41260 0.19939 1.00000
F13 F 0.91437 0.40719 0.80016 1.00000
F14 F 0.40719 0.91437 0.30016 1.00000
F15 F 0.18987 0.65498 0.68387 1.00000
F16 F 0.65498 0.18987 0.18387 1.00000
F17 F 0.90641 0.65346 0.02244 1.00000
F18 F 0.65346 0.90641 0.52244 1.00000
F19 F 0.76967 0.55561 0.46777 1.00000
F20 F 0.55561 0.76967 0.96777 1.00000
F21 F 0.85105 0.84195 0.69038 1.00000
F22 F 0.84195 0.85105 0.19038 1.00000
F23 F 0.59665 0.58740 0.80061 1.00000
F24 F 0.58740 0.59665 0.30061 1.00000
