K3Ga4P2O8F9
Alexandria ALEXAlex-ID: agm010579342 · Space group: P2_1/m (#11)
Basic Information
Formula
K3Ga4P2O8F9
Alex-ID
agm010579342
Elements
5
Sites
52
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
731.89
ų
Cell a
14.3743
Å
Cell b
7.0668
Å
Cell c
7.5024
Å
α angle
73.81
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Ga4P2O8F9
K
6.00 · 11.5%
Ga
8.00 · 15.4%
P
4.00 · 7.7%
O
16.00 · 30.8%
F
18.00 · 34.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.8577
eV/atom
Corrected total energy
-305.9904
eV
Raw total energy
-294.7537
eV
Electronic Structure
Indirect band gap
3.9174
eV
Direct band gap
3.9395
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C4D8E9_0_spg11
Decomposition
K3Ga4P2O8F9
Computed at
2024-08-24 23:46:56.122705
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: agm010579342).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010579342
data_agm010579342
_cell_length_a 14.37431
_cell_length_b 7.06684
_cell_length_c 7.50242
_cell_angle_alpha 73.81295
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 731.89126
_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
K1 K 0.51625 0.68007 0.70639 1.00000
K2 K 0.01625 0.31993 0.29361 1.00000
K3 K 0.48375 0.31993 0.29361 1.00000
K4 K 0.98375 0.68007 0.70639 1.00000
K5 K 0.25000 0.56925 0.95560 1.00000
K6 K 0.75000 0.43075 0.04440 1.00000
Ga1 Ga 0.61811 0.82694 0.17841 1.00000
Ga2 Ga 0.11811 0.17306 0.82159 1.00000
Ga3 Ga 0.38189 0.17306 0.82159 1.00000
Ga4 Ga 0.88189 0.82694 0.17841 1.00000
Ga5 Ga 0.75000 0.98323 0.54704 1.00000
Ga6 Ga 0.25000 0.01677 0.45296 1.00000
Ga7 Ga 0.75000 0.46628 0.56041 1.00000
Ga8 Ga 0.25000 0.53372 0.43959 1.00000
P1 P 0.39812 0.84744 0.21177 1.00000
P2 P 0.89812 0.15256 0.78823 1.00000
P3 P 0.60188 0.15256 0.78823 1.00000
P4 P 0.10188 0.84744 0.21177 1.00000
O1 O 0.34597 0.64633 0.26299 1.00000
O2 O 0.84597 0.35367 0.73701 1.00000
O3 O 0.65403 0.35367 0.73701 1.00000
O4 O 0.15403 0.64633 0.26299 1.00000
O5 O 0.49746 0.81004 0.29501 1.00000
O6 O 0.99746 0.18996 0.70499 1.00000
O7 O 0.50254 0.18996 0.70499 1.00000
O8 O 0.00254 0.81004 0.29501 1.00000
O9 O 0.40015 0.92103 0.99743 1.00000
O10 O 0.90015 0.07897 0.00257 1.00000
O11 O 0.59985 0.07897 0.00257 1.00000
O12 O 0.09985 0.92103 0.99743 1.00000
O13 O 0.35144 0.00063 0.29468 1.00000
O14 O 0.85144 0.99937 0.70532 1.00000
O15 O 0.64856 0.99937 0.70532 1.00000
O16 O 0.14856 0.00063 0.29468 1.00000
F1 F 0.58946 0.64281 0.04570 1.00000
F2 F 0.08946 0.35719 0.95430 1.00000
F3 F 0.41054 0.35719 0.95430 1.00000
F4 F 0.91054 0.64281 0.04570 1.00000
F5 F 0.75000 0.81614 0.10611 1.00000
F6 F 0.25000 0.18386 0.89389 1.00000
F7 F 0.65175 0.58709 0.38788 1.00000
F8 F 0.15175 0.41291 0.61212 1.00000
F9 F 0.34825 0.41291 0.61212 1.00000
F10 F 0.84825 0.58709 0.38788 1.00000
F11 F 0.65813 0.97153 0.35817 1.00000
F12 F 0.15813 0.02847 0.64183 1.00000
F13 F 0.34187 0.02847 0.64183 1.00000
F14 F 0.84187 0.97153 0.35817 1.00000
F15 F 0.75000 0.69768 0.65303 1.00000
F16 F 0.25000 0.30232 0.34697 1.00000
F17 F 0.75000 0.26814 0.42453 1.00000
F18 F 0.25000 0.73186 0.57547 1.00000
