K3Sr4C3O9F5
Alexandria ALEXAlex-ID: agm010650183 · Space group: P6_3mc (#186)
Basic Information
Formula
K3Sr4C3O9F5
Alex-ID
agm010650183
Elements
5
Sites
48
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
744.77
ų
Cell a
10.9565
Å
Cell b
10.9565
Å
Cell c
7.1638
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Sr4C3O9F5
K
6.00 · 12.5%
Sr
8.00 · 16.7%
C
6.00 · 12.5%
O
18.00 · 37.5%
F
10.00 · 20.8%
Energy & Stability
Energy above hull
0.0336
eV/atom
Formation energy
-2.9400
eV/atom
Corrected total energy
-320.0458
eV
Raw total energy
-307.4045
eV
Electronic Structure
Indirect band gap
4.8008
eV
Direct band gap
4.8008
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0043
μB
Additional Information
Prototype ID
A3B3C4D5E9_0_spg186
Decomposition
KSrCO3F SrF2
Computed at
2024-08-25 00:06:25.603020
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: agm010650183).
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 agm010650183
data_agm010650183
_cell_length_a 10.95654
_cell_length_b 10.95654
_cell_length_c 7.16381
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 744.76877
_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 0.88205 0.11795 0.43703 1.00000
K2 K 0.23590 0.11795 0.43703 1.00000
K3 K 0.88205 0.76410 0.43703 1.00000
K4 K 0.11795 0.88205 0.93703 1.00000
K5 K 0.76410 0.88205 0.93703 1.00000
K6 K 0.11795 0.23590 0.93703 1.00000
Sr1 Sr 0.33333 0.66667 0.13237 1.00000
Sr2 Sr 0.66667 0.33333 0.63237 1.00000
Sr3 Sr 0.92720 0.46360 0.09144 1.00000
Sr4 Sr 0.53640 0.07280 0.09144 1.00000
Sr5 Sr 0.53640 0.46360 0.09144 1.00000
Sr6 Sr 0.07280 0.53640 0.59144 1.00000
Sr7 Sr 0.46360 0.92720 0.59144 1.00000
Sr8 Sr 0.46360 0.53640 0.59144 1.00000
C1 C 0.80474 0.60948 0.86290 1.00000
C2 C 0.80474 0.19526 0.86290 1.00000
C3 C 0.39052 0.19526 0.86290 1.00000
C4 C 0.19526 0.39052 0.36290 1.00000
C5 C 0.19526 0.80474 0.36290 1.00000
C6 C 0.60948 0.80474 0.36290 1.00000
O1 O 0.82252 0.64505 0.03827 1.00000
O2 O 0.82252 0.17748 0.03827 1.00000
O3 O 0.35495 0.17748 0.03827 1.00000
O4 O 0.17748 0.35495 0.53827 1.00000
O5 O 0.17748 0.82252 0.53827 1.00000
O6 O 0.64505 0.82252 0.53827 1.00000
O7 O 0.69154 0.58857 0.77584 1.00000
O8 O 0.89703 0.30846 0.77584 1.00000
O9 O 0.41143 0.10297 0.77584 1.00000
O10 O 0.30846 0.41143 0.27584 1.00000
O11 O 0.10297 0.69154 0.27584 1.00000
O12 O 0.58857 0.89703 0.27584 1.00000
O13 O 0.41143 0.30846 0.77584 1.00000
O14 O 0.69154 0.10297 0.77584 1.00000
O15 O 0.89703 0.58857 0.77584 1.00000
O16 O 0.58857 0.69154 0.27584 1.00000
O17 O 0.30846 0.89703 0.27584 1.00000
O18 O 0.10297 0.41143 0.27584 1.00000
F1 F 0.85466 0.42733 0.41103 1.00000
F2 F 0.57267 0.14534 0.41103 1.00000
F3 F 0.57267 0.42733 0.41103 1.00000
F4 F 0.14534 0.57267 0.91103 1.00000
F5 F 0.42733 0.85466 0.91103 1.00000
F6 F 0.42733 0.57267 0.91103 1.00000
F7 F 0.66667 0.33333 0.99434 1.00000
F8 F 0.33333 0.66667 0.49434 1.00000
F9 F 0.00000 0.00000 0.71952 1.00000
F10 F 0.00000 0.00000 0.21952 1.00000
