K2Ti2FeH12(OF2)6

Alexandria ALEX

Alex-ID: agm006260366 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

K2Ti2FeH12(OF2)6

Alex-ID

agm006260366

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

774.59

Å³

Cell a

6.5687

Cell b

10.0095

Cell c

12.8451

α angle

90.00

β angle

113.49

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2Ti2FeH12(OF2)6

4.00 · 5.7%

2.00 · 2.9%

24.00 · 34.3%

12.00 · 17.1%

24.00 · 34.3%

Energy & Stability

Energy above hull

0.0201

eV/atom

Formation energy

-2.3851

eV/atom

Corrected total energy

-391.2132

Raw total energy

-377.3197

Electronic Structure

Indirect band gap

1.8539

Direct band gap

1.8539

DOS at Fermi level

0.0000

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB2C2D6E12F12_1_spg14

Decomposition

H2O K2TiF6 TiFeF6

Computed at

2025-01-07 09:55:58

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: agm006260366).

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

Loading 3D structure…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006260366
data_agm006260366
_cell_length_a     6.56871
_cell_length_b     10.00955
_cell_length_c     12.84509
_cell_angle_alpha  90.00000
_cell_angle_beta   113.48696
_cell_angle_gamma  90.00000
_cell_volume       774.59066
_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 0.88686 0.77548 0.91465 1.00000
  K2 K 0.88686 0.72452 0.41465 1.00000
  K3 K 0.11314 0.22452 0.08535 1.00000
  K4 K 0.11314 0.27548 0.58535 1.00000
  Ti1 Ti 0.67705 0.51153 0.64178 1.00000
  Ti2 Ti 0.67705 0.98847 0.14178 1.00000
  Ti3 Ti 0.32295 0.48847 0.35822 1.00000
  Ti4 Ti 0.32295 0.01153 0.85822 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  H1 H 0.77009 0.69131 0.12499 1.00000
  H2 H 0.77009 0.80869 0.62499 1.00000
  H3 H 0.22991 0.30869 0.87501 1.00000
  H4 H 0.22991 0.19131 0.37501 1.00000
  H5 H 0.92867 0.56862 0.12957 1.00000
  H6 H 0.92867 0.93138 0.62957 1.00000
  H7 H 0.07133 0.43138 0.87043 1.00000
  H8 H 0.07133 0.06862 0.37043 1.00000
  H9 H 0.41236 0.70508 0.10900 1.00000
  H10 H 0.41236 0.79492 0.60900 1.00000
  H11 H 0.58764 0.29492 0.89100 1.00000
  H12 H 0.58764 0.20508 0.39100 1.00000
  H13 H 0.26494 0.58316 0.11895 1.00000
  H14 H 0.26494 0.91684 0.61895 1.00000
  H15 H 0.73506 0.41684 0.88105 1.00000
  H16 H 0.73506 0.08316 0.38105 1.00000
  H17 H 0.67960 0.30202 0.16519 1.00000
  H18 H 0.67960 0.19798 0.66519 1.00000
  H19 H 0.32040 0.69798 0.83481 1.00000
  H20 H 0.32040 0.80202 0.33481 1.00000
  H21 H 0.60581 0.42639 0.22183 1.00000
  H22 H 0.60581 0.07361 0.72183 1.00000
  H23 H 0.39419 0.57361 0.77817 1.00000
  H24 H 0.39419 0.92639 0.27817 1.00000
  O1 O 0.79486 0.61854 0.07898 1.00000
  O2 O 0.79486 0.88146 0.57898 1.00000
  O3 O 0.20514 0.38146 0.92102 1.00000
  O4 O 0.20514 0.11854 0.42102 1.00000
  O5 O 0.31182 0.63272 0.06554 1.00000
  O6 O 0.31182 0.86728 0.56554 1.00000
  O7 O 0.68818 0.36728 0.93446 1.00000
  O8 O 0.68818 0.13272 0.43446 1.00000
  O9 O 0.58368 0.38255 0.14949 1.00000
  O10 O 0.58368 0.11745 0.64949 1.00000
  O11 O 0.41632 0.61745 0.85051 1.00000
  O12 O 0.41632 0.88255 0.35051 1.00000
  F1 F 0.53669 0.38973 0.50319 1.00000
  F2 F 0.53669 0.11027 0.00319 1.00000
  F3 F 0.46331 0.61027 0.49681 1.00000
  F4 F 0.46331 0.88973 0.99681 1.00000
  F5 F 0.65365 0.69962 0.68387 1.00000
  F6 F 0.65365 0.80038 0.18387 1.00000
  F7 F 0.34635 0.30038 0.31613 1.00000
  F8 F 0.34635 0.19962 0.81613 1.00000
  F9 F 0.90435 0.56163 0.59980 1.00000
  F10 F 0.90435 0.93837 0.09980 1.00000
  F11 F 0.09565 0.43837 0.40020 1.00000
  F12 F 0.09565 0.06163 0.90020 1.00000
  F13 F 0.84717 0.52220 0.80962 1.00000
  F14 F 0.84717 0.97780 0.30962 1.00000
  F15 F 0.15283 0.47780 0.19038 1.00000
  F16 F 0.15283 0.02220 0.69038 1.00000
  F17 F 0.81898 0.33870 0.68499 1.00000
  F18 F 0.81898 0.16130 0.18499 1.00000
  F19 F 0.18102 0.66130 0.31501 1.00000
  F20 F 0.18102 0.83870 0.81501 1.00000
  F21 F 0.42651 0.46963 0.67363 1.00000
  F22 F 0.42651 0.03037 0.17363 1.00000
  F23 F 0.57349 0.53037 0.32637 1.00000
  F24 F 0.57349 0.96963 0.82637 1.00000

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