KCaAl2F9
Alexandria ALEXAlex-ID: agm005286127 · Space group: C222_1 (#20)
Basic Information
Formula
KCaAl2F9
Alex-ID
agm005286127
Elements
4
Sites
78
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
1,047.23
ų
Cell a
7.2425
Å
Cell b
7.2425
Å
Cell c
22.9951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.75
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KCaAl2F9
K
6.00 · 7.7%
Ca
6.00 · 7.7%
Al
12.00 · 15.4%
F
54.00 · 69.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.8816
eV/atom
Corrected total energy
-443.0426
eV
Raw total energy
-443.0426
eV
Electronic Structure
Indirect band gap
7.1780
eV
Direct band gap
7.1780
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0003
μB
Additional Information
Prototype ID
ABC2D9_7_spg20
Decomposition
KCaAl2F9
Computed at
2023-01-21 14:16:38.932237
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: agm005286127).
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 agm005286127
data_agm005286127
_cell_length_a 7.24246
_cell_length_b 7.24246
_cell_length_c 22.99510
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.74657
_cell_volume 1047.22878
_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 0.01172 0.98828 0.25000 1.00000
K2 K 0.96482 0.00780 0.08331 1.00000
K3 K 0.98828 0.01172 0.75000 1.00000
K4 K 0.00780 0.96482 0.91669 1.00000
K5 K 0.99220 0.03518 0.41669 1.00000
K6 K 0.03518 0.99220 0.58331 1.00000
Ca1 Ca 0.49991 0.98807 0.83336 1.00000
Ca2 Ca 0.51515 0.51515 0.50000 1.00000
Ca3 Ca 0.98807 0.49991 0.16664 1.00000
Ca4 Ca 0.48485 0.48485 0.00000 1.00000
Ca5 Ca 0.01193 0.50009 0.66664 1.00000
Ca6 Ca 0.50009 0.01193 0.33336 1.00000
Al1 Al 0.00116 0.48367 0.83623 1.00000
Al2 Al 0.52057 0.01742 0.50308 1.00000
Al3 Al 0.98258 0.47943 0.99692 1.00000
Al4 Al 0.48367 0.00116 0.16377 1.00000
Al5 Al 0.49709 0.51293 0.33021 1.00000
Al6 Al 0.99884 0.51633 0.33623 1.00000
Al7 Al 0.47943 0.98258 0.00308 1.00000
Al8 Al 0.01742 0.52057 0.49692 1.00000
Al9 Al 0.48707 0.50291 0.16979 1.00000
Al10 Al 0.51293 0.49709 0.66979 1.00000
Al11 Al 0.50291 0.48707 0.83021 1.00000
Al12 Al 0.51633 0.99884 0.66377 1.00000
F1 F 0.46010 0.52295 0.09321 1.00000
F2 F 0.22690 0.33639 0.66553 1.00000
F3 F 0.79772 0.66047 0.67800 1.00000
F4 F 0.52295 0.46010 0.90679 1.00000
F5 F 0.24699 0.71414 0.01050 1.00000
F6 F 0.41744 0.96923 0.92668 1.00000
F7 F 0.48565 0.51435 0.75000 1.00000
F8 F 0.88534 0.67163 0.48263 1.00000
F9 F 0.47705 0.53990 0.40679 1.00000
F10 F 0.20228 0.33953 0.17800 1.00000
F11 F 0.79691 0.13185 0.64764 1.00000
F12 F 0.53990 0.47705 0.59321 1.00000
F13 F 0.75301 0.28586 0.51050 1.00000
F14 F 0.64070 0.85875 0.99298 1.00000
F15 F 0.26892 0.51802 0.84465 1.00000
F16 F 0.00792 0.46383 0.41646 1.00000
F17 F 0.73108 0.48198 0.34465 1.00000
F18 F 0.58256 0.03077 0.42668 1.00000
F19 F 0.23310 0.87353 0.67547 1.00000
F20 F 0.51435 0.48565 0.25000 1.00000
F21 F 0.51802 0.26892 0.15535 1.00000
F22 F 0.67163 0.88534 0.51737 1.00000
F23 F 0.12647 0.76690 0.82453 1.00000
F24 F 0.98668 0.57165 0.26023 1.00000
F25 F 0.73800 0.45532 0.82127 1.00000
F26 F 0.86815 0.20309 0.85236 1.00000
F27 F 0.48198 0.73108 0.65535 1.00000
F28 F 0.66047 0.79772 0.32200 1.00000
F29 F 0.77310 0.66361 0.16553 1.00000
F30 F 0.87353 0.23310 0.32453 1.00000
F31 F 0.54468 0.26200 0.67873 1.00000
F32 F 0.28586 0.75301 0.48950 1.00000
F33 F 0.71414 0.24699 0.98950 1.00000
F34 F 0.13185 0.79691 0.35236 1.00000
F35 F 0.96923 0.41744 0.07332 1.00000
F36 F 0.99208 0.53617 0.91646 1.00000
F37 F 0.32837 0.11466 0.01737 1.00000
F38 F 0.46383 0.00792 0.58354 1.00000
F39 F 0.03077 0.58256 0.57332 1.00000
F40 F 0.01332 0.42835 0.76023 1.00000
F41 F 0.76690 0.12647 0.17547 1.00000
F42 F 0.66361 0.77310 0.83447 1.00000
F43 F 0.35930 0.14125 0.49298 1.00000
F44 F 0.33639 0.22690 0.33447 1.00000
F45 F 0.85875 0.64070 0.00702 1.00000
F46 F 0.45532 0.73800 0.17873 1.00000
F47 F 0.33953 0.20228 0.82200 1.00000
F48 F 0.11466 0.32837 0.98263 1.00000
F49 F 0.14125 0.35930 0.50702 1.00000
F50 F 0.20309 0.86815 0.14764 1.00000
F51 F 0.42835 0.01332 0.23977 1.00000
F52 F 0.57165 0.98668 0.73977 1.00000
F53 F 0.53617 0.99208 0.08354 1.00000
F54 F 0.26200 0.54468 0.32127 1.00000
