Cs3Ga2F9
Alexandria ALEXAlex-ID: agm005267863 · Space group: P6_3cm (#185)
Basic Information
Formula
Cs3Ga2F9
Alex-ID
agm005267863
Elements
3
Sites
84
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
1,633.82
ų
Cell a
11.0814
Å
Cell b
11.0814
Å
Cell c
15.3634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3Ga2F9
Cs
18.00 · 21.4%
Ga
12.00 · 14.3%
F
54.00 · 64.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.0826
eV/atom
Corrected total energy
-387.4176
eV
Raw total energy
-387.4176
eV
Electronic Structure
Indirect band gap
5.8170
eV
Direct band gap
5.8555
eV
DOS at Fermi level
0.0000
Total magnetisation
1.8227
μB
Additional Information
Prototype ID
A2B3C9_53_spg185
Decomposition
Cs3Ga2F9
Computed at
2023-04-29 08:14:55.140131
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: agm005267863).
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 agm005267863
data_agm005267863
_cell_length_a 11.08137
_cell_length_b 11.08137
_cell_length_c 15.36337
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1633.81855
_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
Cs1 Cs 0.68193 0.68193 0.18355 1.00000
Cs2 Cs 0.65447 0.65447 0.49805 1.00000
Cs3 Cs 0.00000 0.68193 0.68355 1.00000
Cs4 Cs 0.31807 1.00000 0.18355 1.00000
Cs5 Cs 1.00000 0.66130 0.35348 1.00000
Cs6 Cs 0.31807 0.31807 0.68355 1.00000
Cs7 Cs 0.34553 0.00000 0.49805 1.00000
Cs8 Cs 0.65447 1.00000 0.99805 1.00000
Cs9 Cs 0.00000 0.34553 0.49805 1.00000
Cs10 Cs 0.66130 1.00000 0.35348 1.00000
Cs11 Cs 0.33870 0.00000 0.85348 1.00000
Cs12 Cs 0.66130 0.66130 0.85348 1.00000
Cs13 Cs 0.68193 0.00000 0.68355 1.00000
Cs14 Cs 1.00000 0.31807 0.18355 1.00000
Cs15 Cs 0.00000 0.33870 0.85348 1.00000
Cs16 Cs 0.34553 0.34553 0.99805 1.00000
Cs17 Cs 0.33870 0.33870 0.35348 1.00000
Cs18 Cs 1.00000 0.65447 0.99805 1.00000
Ga1 Ga 0.00000 0.00000 0.40248 1.00000
Ga2 Ga 0.66667 0.33333 0.27546 1.00000
Ga3 Ga 0.00000 0.00000 0.90248 1.00000
Ga4 Ga 0.33333 0.66667 0.27546 1.00000
Ga5 Ga 0.33333 0.66667 0.58773 1.00000
Ga6 Ga 0.33333 0.66667 0.08773 1.00000
Ga7 Ga 0.66667 0.33333 0.58773 1.00000
Ga8 Ga 0.66667 0.33333 0.77546 1.00000
Ga9 Ga 0.33333 0.66667 0.77546 1.00000
Ga10 Ga 0.00000 0.00000 0.09026 1.00000
Ga11 Ga 0.66667 0.33333 0.08773 1.00000
Ga12 Ga 0.00000 0.00000 0.59026 1.00000
F1 F 0.18628 0.51688 0.33162 1.00000
F2 F 0.20061 0.66326 0.18171 1.00000
F3 F 0.51601 0.32890 0.53143 1.00000
F4 F 0.18711 0.67110 0.53143 1.00000
F5 F 0.85046 0.85046 0.34865 1.00000
F6 F 0.79939 0.33674 0.68171 1.00000
F7 F 0.14874 0.14874 0.14585 1.00000
F8 F 0.79939 0.46265 0.18171 1.00000
F9 F 0.48312 0.66940 0.33162 1.00000
F10 F 1.00000 0.85046 0.84865 1.00000
F11 F 0.81372 0.33060 0.33162 1.00000
F12 F 0.33060 0.51688 0.83162 1.00000
F13 F 0.66326 0.20061 0.18171 1.00000
F14 F 0.66326 0.46265 0.68171 1.00000
F15 F 0.51688 0.33060 0.83162 1.00000
F16 F 0.85046 1.00000 0.84865 1.00000
F17 F 0.18628 0.66940 0.83162 1.00000
F18 F 0.32890 0.81289 0.03143 1.00000
F19 F 0.46265 0.79939 0.18171 1.00000
F20 F 0.53735 0.20061 0.68171 1.00000
F21 F 1.00000 0.14874 0.64585 1.00000
F22 F 0.33674 0.79939 0.68171 1.00000
F23 F 0.00000 0.14954 0.34865 1.00000
F24 F 0.85126 0.85126 0.64585 1.00000
F25 F 0.53735 0.33674 0.18171 1.00000
F26 F 0.13122 0.13122 0.49681 1.00000
F27 F 0.66940 0.48312 0.33162 1.00000
F28 F 0.32890 0.51601 0.53143 1.00000
F29 F 0.85126 0.00000 0.14585 1.00000
F30 F 0.48399 0.81289 0.53143 1.00000
F31 F 0.67110 0.48399 0.03143 1.00000
F32 F 0.00000 0.86878 0.49681 1.00000
F33 F 0.14874 1.00000 0.64585 1.00000
F34 F 0.33060 0.81372 0.33162 1.00000
F35 F 0.18711 0.51601 0.03143 1.00000
F36 F 0.00000 0.85126 0.14585 1.00000
F37 F 0.48399 0.67110 0.03143 1.00000
F38 F 0.86878 0.00000 0.49681 1.00000
F39 F 0.14954 0.14954 0.84865 1.00000
F40 F 0.46265 0.66326 0.68171 1.00000
F41 F 0.86878 0.86878 0.99681 1.00000
F42 F 0.51688 0.18628 0.33162 1.00000
F43 F 0.67110 0.18711 0.53143 1.00000
F44 F 0.51601 0.18711 0.03143 1.00000
F45 F 0.33674 0.53735 0.18171 1.00000
F46 F 0.48312 0.81372 0.83162 1.00000
F47 F 0.00000 0.13122 0.99681 1.00000
F48 F 0.20061 0.53735 0.68171 1.00000
F49 F 0.81289 0.48399 0.53143 1.00000
F50 F 0.13122 0.00000 0.99681 1.00000
F51 F 0.66940 0.18628 0.83162 1.00000
F52 F 0.14954 0.00000 0.34865 1.00000
F53 F 0.81372 0.48312 0.83162 1.00000
F54 F 0.81289 0.32890 0.03143 1.00000
