K2Ba2CaAl4F20
Alexandria ALEXAlex-ID: agm010764965 · Space group: P2_1/c (#14)
Basic Information
Formula
K2Ba2CaAl4F20
Alex-ID
agm010764965
Elements
5
Sites
58
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
866.74
ų
Cell a
5.2116
Å
Cell b
22.2616
Å
Cell c
8.8993
Å
α angle
90.00
°
β angle
122.91
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Ba2CaAl4F20
K
4.00 · 6.9%
Ba
4.00 · 6.9%
Ca
2.00 · 3.4%
Al
8.00 · 13.8%
F
40.00 · 69.0%
Energy & Stability
Energy above hull
0.0301
eV/atom
Formation energy
-3.8924
eV/atom
Corrected total energy
-328.6489
eV
Raw total energy
-328.6489
eV
Electronic Structure
Indirect band gap
6.5500
eV
Direct band gap
6.5500
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5345
μB
Additional Information
Prototype ID
AB2C2D4E20_1_spg14
Decomposition
BaCaAlF7 KAlF4 BaAlF5
Computed at
2024-12-30 09:27:54
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: agm010764965).
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 agm010764965
data_agm010764965
_cell_length_a 5.21158
_cell_length_b 22.26155
_cell_length_c 8.89926
_cell_angle_alpha 90.00000
_cell_angle_beta 122.91438
_cell_angle_gamma 90.00000
_cell_volume 866.74332
_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 0.33252 0.92268 0.85019 1.00000
K2 K 0.33252 0.57732 0.35019 1.00000
K3 K 0.66748 0.07732 0.14981 1.00000
K4 K 0.66748 0.42268 0.64981 1.00000
Ba1 Ba 0.51771 0.71568 0.04581 1.00000
Ba2 Ba 0.51771 0.78432 0.54581 1.00000
Ba3 Ba 0.48229 0.28432 0.95419 1.00000
Ba4 Ba 0.48229 0.21568 0.45419 1.00000
Ca1 Ca 0.50000 0.50000 0.00000 1.00000
Ca2 Ca 0.50000 0.00000 0.50000 1.00000
Al1 Al 0.99442 0.65524 0.55479 1.00000
Al2 Al 0.99442 0.84476 0.05479 1.00000
Al3 Al 0.00558 0.34476 0.44521 1.00000
Al4 Al 0.00558 0.15524 0.94521 1.00000
Al5 Al 0.78636 0.89808 0.36310 1.00000
Al6 Al 0.78636 0.60192 0.86310 1.00000
Al7 Al 0.21364 0.10192 0.63690 1.00000
Al8 Al 0.21364 0.39808 0.13690 1.00000
F1 F 0.93506 0.58464 0.44837 1.00000
F2 F 0.93506 0.91536 0.94837 1.00000
F3 F 0.06494 0.41536 0.55163 1.00000
F4 F 0.06494 0.08464 0.05163 1.00000
F5 F 0.92804 0.82438 0.45337 1.00000
F6 F 0.92804 0.67562 0.95337 1.00000
F7 F 0.07196 0.17562 0.54663 1.00000
F8 F 0.07196 0.32438 0.04663 1.00000
F9 F 0.62764 0.68541 0.37366 1.00000
F10 F 0.62764 0.81459 0.87366 1.00000
F11 F 0.37236 0.31459 0.62634 1.00000
F12 F 0.37236 0.18541 0.12634 1.00000
F13 F 0.17938 0.68678 0.45340 1.00000
F14 F 0.17938 0.81322 0.95340 1.00000
F15 F 0.82062 0.31322 0.54660 1.00000
F16 F 0.82062 0.18678 0.04660 1.00000
F17 F 0.39176 0.47098 0.22090 1.00000
F18 F 0.39176 0.02902 0.72090 1.00000
F19 F 0.60824 0.52902 0.77910 1.00000
F20 F 0.60824 0.97098 0.27910 1.00000
F21 F 0.77294 0.58641 0.06366 1.00000
F22 F 0.77294 0.91359 0.56366 1.00000
F23 F 0.22706 0.41359 0.93634 1.00000
F24 F 0.22706 0.08641 0.43634 1.00000
F25 F 0.16620 0.57063 0.97301 1.00000
F26 F 0.16620 0.92937 0.47301 1.00000
F27 F 0.83380 0.42937 0.02699 1.00000
F28 F 0.83380 0.07063 0.52699 1.00000
F29 F 0.05152 0.72151 0.68737 1.00000
F30 F 0.05152 0.77849 0.18737 1.00000
F31 F 0.94848 0.27849 0.31263 1.00000
F32 F 0.94848 0.22151 0.81263 1.00000
F33 F 0.79585 0.61954 0.66422 1.00000
F34 F 0.79585 0.88046 0.16422 1.00000
F35 F 0.20415 0.38046 0.33578 1.00000
F36 F 0.20415 0.11954 0.83578 1.00000
F37 F 0.38596 0.63245 0.75614 1.00000
F38 F 0.38596 0.86755 0.25614 1.00000
F39 F 0.61404 0.36755 0.24386 1.00000
F40 F 0.61404 0.13245 0.74386 1.00000
