K2TiF5
Alexandria ALEXAlex-ID: agm006232201 · Space group: Pbcn (#60)
Basic Information
Formula
K2TiF5
Alex-ID
agm006232201
Elements
3
Sites
128
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
2,092.53
ų
Cell a
7.6213
Å
Cell b
13.1180
Å
Cell c
20.9302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2TiF5
K
32.00 · 25.0%
Ti
16.00 · 12.5%
F
80.00 · 62.5%
Energy & Stability
Energy above hull
0.0136
eV/atom
Formation energy
-3.4039
eV/atom
Corrected total energy
-710.9334
eV
Raw total energy
-710.9333
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
63.0608
Total magnetisation
16.0000
μB
Additional Information
Prototype ID
AB2C5_100_spg60
Decomposition
K2TiF5
Computed at
2024-11-09 23:41:20
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: agm006232201).
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 agm006232201
data_agm006232201
_cell_length_a 7.62130
_cell_length_b 13.11802
_cell_length_c 20.93020
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2092.52702
_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 0.50000 0.92574 0.75000 1.00000
K2 K 0.00000 0.57426 0.25000 1.00000
K3 K 0.50000 0.07426 0.25000 1.00000
K4 K 0.00000 0.42574 0.75000 1.00000
K5 K 0.50732 0.73423 0.50568 1.00000
K6 K 0.99268 0.76577 0.00568 1.00000
K7 K 0.00732 0.76577 0.49432 1.00000
K8 K 0.49268 0.73423 0.99432 1.00000
K9 K 0.49268 0.26577 0.49432 1.00000
K10 K 0.00732 0.23423 0.99432 1.00000
K11 K 0.99268 0.23423 0.50568 1.00000
K12 K 0.50732 0.26577 0.00568 1.00000
K13 K 0.50000 0.45925 0.75000 1.00000
K14 K 0.00000 0.04075 0.25000 1.00000
K15 K 0.50000 0.54075 0.25000 1.00000
K16 K 0.00000 0.95925 0.75000 1.00000
K17 K 0.84966 0.48180 0.58359 1.00000
K18 K 0.65034 0.01820 0.08359 1.00000
K19 K 0.34966 0.01820 0.41641 1.00000
K20 K 0.15034 0.48180 0.91641 1.00000
K21 K 0.15034 0.51820 0.41641 1.00000
K22 K 0.34966 0.98180 0.91641 1.00000
K23 K 0.65034 0.98180 0.58359 1.00000
K24 K 0.84966 0.51820 0.08359 1.00000
K25 K 0.14268 0.71251 0.66301 1.00000
K26 K 0.35732 0.78749 0.16301 1.00000
K27 K 0.64268 0.78749 0.33699 1.00000
K28 K 0.85732 0.71251 0.83699 1.00000
K29 K 0.85732 0.28749 0.33699 1.00000
K30 K 0.64268 0.21251 0.83699 1.00000
K31 K 0.35732 0.21251 0.66301 1.00000
K32 K 0.14268 0.28749 0.16301 1.00000
Ti1 Ti 0.66189 0.69419 0.67203 1.00000
Ti2 Ti 0.83811 0.80581 0.17203 1.00000
Ti3 Ti 0.16189 0.80581 0.32797 1.00000
Ti4 Ti 0.33811 0.69419 0.82797 1.00000
Ti5 Ti 0.33811 0.30581 0.32797 1.00000
Ti6 Ti 0.16189 0.19419 0.82797 1.00000
Ti7 Ti 0.83811 0.19419 0.67203 1.00000
Ti8 Ti 0.66189 0.30581 0.17203 1.00000
Ti9 Ti 0.33260 0.50116 0.57663 1.00000
Ti10 Ti 0.16740 0.99884 0.07663 1.00000
Ti11 Ti 0.83260 0.99884 0.42337 1.00000
Ti12 Ti 0.66740 0.50116 0.92337 1.00000
Ti13 Ti 0.66740 0.49884 0.42337 1.00000
Ti14 Ti 0.83260 0.00116 0.92337 1.00000
Ti15 Ti 0.16740 0.00116 0.57663 1.00000
Ti16 Ti 0.33260 0.49884 0.07663 1.00000
F1 F 0.22488 0.62611 0.53803 1.00000
F2 F 0.27512 0.87389 0.03803 1.00000
F3 F 0.72488 0.87389 0.46197 1.00000
F4 F 0.77512 0.62611 0.96197 1.00000
F5 F 0.77512 0.37389 0.46197 1.00000
F6 F 0.72488 0.12611 0.96197 1.00000
F7 F 0.27512 0.12611 0.53803 1.00000
F8 F 0.22488 0.37389 0.03803 1.00000
F9 F 0.78577 0.57344 0.70442 1.00000
F10 F 0.71423 0.92656 0.20442 1.00000
F11 F 0.28577 0.92656 0.29558 1.00000
F12 F 0.21423 0.57344 0.79558 1.00000
F13 F 0.21423 0.42656 0.29558 1.00000
F14 F 0.28577 0.07344 0.79558 1.00000
F15 F 0.71423 0.07344 0.70442 1.00000
F16 F 0.78577 0.42656 0.20442 1.00000
F17 F 0.17093 0.41454 0.52889 1.00000
F18 F 0.32907 0.08546 0.02889 1.00000
F19 F 0.67093 0.08546 0.47111 1.00000
F20 F 0.82907 0.41454 0.97111 1.00000
F21 F 0.82907 0.58546 0.47111 1.00000
F22 F 0.67093 0.91454 0.97111 1.00000
F23 F 0.32907 0.91454 0.52889 1.00000
F24 F 0.17093 0.58546 0.02889 1.00000
F25 F 0.80339 0.79290 0.72294 1.00000
F26 F 0.69661 0.70710 0.22294 1.00000
F27 F 0.30339 0.70710 0.27706 1.00000
F28 F 0.19661 0.79290 0.77706 1.00000
F29 F 0.19661 0.20710 0.27706 1.00000
F30 F 0.30339 0.29290 0.77706 1.00000
F31 F 0.69661 0.29290 0.72294 1.00000
F32 F 0.80339 0.20710 0.22294 1.00000
F33 F 0.81983 0.69589 0.59793 1.00000
F34 F 0.68017 0.80411 0.09793 1.00000
F35 F 0.31983 0.80411 0.40207 1.00000
F36 F 0.18017 0.69589 0.90207 1.00000
F37 F 0.18017 0.30411 0.40207 1.00000
F38 F 0.31983 0.19589 0.90207 1.00000
F39 F 0.68017 0.19589 0.59793 1.00000
F40 F 0.81983 0.30411 0.09793 1.00000
F41 F 0.51779 0.80361 0.63888 1.00000
F42 F 0.98221 0.69639 0.13888 1.00000
F43 F 0.01779 0.69639 0.36112 1.00000
F44 F 0.48221 0.80361 0.86112 1.00000
F45 F 0.48221 0.19639 0.36112 1.00000
F46 F 0.01779 0.30361 0.86112 1.00000
F47 F 0.98221 0.30361 0.63888 1.00000
F48 F 0.51779 0.19639 0.13888 1.00000
F49 F 0.46255 0.38782 0.61272 1.00000
F50 F 0.03745 0.11218 0.11272 1.00000
F51 F 0.96255 0.11218 0.38728 1.00000
F52 F 0.53745 0.38782 0.88728 1.00000
F53 F 0.53745 0.61218 0.38728 1.00000
F54 F 0.96255 0.88782 0.88728 1.00000
F55 F 0.03745 0.88782 0.61272 1.00000
F56 F 0.46255 0.61218 0.11272 1.00000
F57 F 0.17189 0.51079 0.64971 1.00000
F58 F 0.32811 0.98921 0.14971 1.00000
F59 F 0.67189 0.98921 0.35029 1.00000
F60 F 0.82811 0.51079 0.85029 1.00000
F61 F 0.82811 0.48921 0.35029 1.00000
F62 F 0.67189 0.01079 0.85029 1.00000
F63 F 0.32811 0.01079 0.64971 1.00000
F64 F 0.17189 0.48921 0.14971 1.00000
F65 F 0.50000 0.68329 0.75000 1.00000
F66 F 0.00000 0.81671 0.25000 1.00000
F67 F 0.50000 0.31671 0.25000 1.00000
F68 F 0.00000 0.18329 0.75000 1.00000
F69 F 0.50000 0.50000 0.50000 1.00000
F70 F 0.00000 0.00000 0.00000 1.00000
F71 F 0.00000 0.00000 0.50000 1.00000
F72 F 0.50000 0.50000 0.00000 1.00000
F73 F 0.50182 0.59574 0.62255 1.00000
F74 F 0.99818 0.90426 0.12255 1.00000
F75 F 0.00182 0.90426 0.37745 1.00000
F76 F 0.49818 0.59574 0.87745 1.00000
F77 F 0.49818 0.40426 0.37745 1.00000
F78 F 0.00182 0.09574 0.87745 1.00000
F79 F 0.99818 0.09574 0.62255 1.00000
F80 F 0.50182 0.40426 0.12255 1.00000
