K5La2Si4O13F
Alexandria ALEXAlex-ID: agm010899982 · Space group: P2_1/m (#11)
Basic Information
Formula
K5La2Si4O13F
Alex-ID
agm010899982
Elements
5
Sites
50
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
827.34
ų
Cell a
7.3794
Å
Cell b
5.9829
Å
Cell c
18.7481
Å
α angle
90.00
°
β angle
91.76
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K5La2Si4O13F
K
10.00 · 20.0%
La
4.00 · 8.0%
Si
8.00 · 16.0%
O
26.00 · 52.0%
F
2.00 · 4.0%
Energy & Stability
Energy above hull
0.0065
eV/atom
Formation energy
-3.1620
eV/atom
Corrected total energy
-363.9703
eV
Raw total energy
-345.7107
eV
Electronic Structure
Indirect band gap
4.1788
eV
Direct band gap
4.1920
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D5E13_0_spg11
Decomposition
K9La3Si12(O16F)2 K3LaSi2O7 K5La4Si4O16F KF
Computed at
2024-12-11 08:33:41
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: agm010899982).
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 agm010899982
data_agm010899982
_cell_length_a 7.37939
_cell_length_b 5.98291
_cell_length_c 18.74807
_cell_angle_alpha 90.00000
_cell_angle_beta 91.75999
_cell_angle_gamma 90.00000
_cell_volume 827.34114
_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 0.01653 0.25000 0.24737 1.00000
K2 K 0.98347 0.75000 0.75263 1.00000
K3 K 0.63689 0.25000 0.80612 1.00000
K4 K 0.36311 0.75000 0.19388 1.00000
K5 K 0.29774 0.25000 0.68421 1.00000
K6 K 0.70226 0.75000 0.31579 1.00000
K7 K 0.31359 0.25000 0.49439 1.00000
K8 K 0.68641 0.75000 0.50561 1.00000
K9 K 0.74882 0.25000 0.00795 1.00000
K10 K 0.25118 0.75000 0.99205 1.00000
La1 La 0.83556 0.25000 0.60781 1.00000
La2 La 0.16444 0.75000 0.39219 1.00000
La3 La 0.10301 0.25000 0.87152 1.00000
La4 La 0.89699 0.75000 0.12848 1.00000
Si1 Si 0.82015 0.25000 0.41459 1.00000
Si2 Si 0.17985 0.75000 0.58541 1.00000
Si3 Si 0.46014 0.25000 0.32575 1.00000
Si4 Si 0.53986 0.75000 0.67425 1.00000
Si5 Si 0.57477 0.25000 0.17113 1.00000
Si6 Si 0.42523 0.75000 0.82887 1.00000
Si7 Si 0.21803 0.25000 0.07777 1.00000
Si8 Si 0.78197 0.75000 0.92223 1.00000
O1 O 0.93866 0.47905 0.40719 1.00000
O2 O 0.06134 0.97905 0.59281 1.00000
O3 O 0.06134 0.52095 0.59281 1.00000
O4 O 0.93866 0.02095 0.40719 1.00000
O5 O 0.70439 0.25000 0.48798 1.00000
O6 O 0.29561 0.75000 0.51202 1.00000
O7 O 0.68305 0.25000 0.34027 1.00000
O8 O 0.31695 0.75000 0.65973 1.00000
O9 O 0.37474 0.47907 0.35592 1.00000
O10 O 0.62526 0.97907 0.64408 1.00000
O11 O 0.62526 0.52093 0.64408 1.00000
O12 O 0.37474 0.02093 0.35592 1.00000
O13 O 0.42700 0.25000 0.23694 1.00000
O14 O 0.57300 0.75000 0.76306 1.00000
O15 O 0.69488 0.47763 0.17427 1.00000
O16 O 0.30512 0.97763 0.82573 1.00000
O17 O 0.30512 0.52237 0.82573 1.00000
O18 O 0.69488 0.02237 0.17427 1.00000
O19 O 0.44442 0.25000 0.09679 1.00000
O20 O 0.55558 0.75000 0.90321 1.00000
O21 O 0.13030 0.47796 0.11095 1.00000
O22 O 0.86970 0.97796 0.88905 1.00000
O23 O 0.86970 0.52204 0.88905 1.00000
O24 O 0.13030 0.02204 0.11095 1.00000
O25 O 0.20031 0.25000 0.99012 1.00000
O26 O 0.79969 0.75000 0.00988 1.00000
F1 F 0.96287 0.25000 0.74167 1.00000
F2 F 0.03713 0.75000 0.25833 1.00000
