K2(TiH3)3
Alexandria ALEXAlex-ID: agm006190864 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_937_spg8
KH7 TiH2 KH
2024-02-06 15:24:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006190864).
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
@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…
# CIF generated by HEAS from Alexandria entry agm006190864
data_agm006190864
_cell_length_a 2.96418
_cell_length_b 7.99182
_cell_length_c 6.56739
_cell_angle_alpha 78.69900
_cell_angle_beta 90.00954
_cell_angle_gamma 100.64968
_cell_volume 149.82695
_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 0.35360 0.77778 0.56260 1.00000
K2 K 0.56351 0.19914 0.46139 1.00000
Ti1 Ti 0.28059 0.63195 0.08760 1.00000
Ti2 Ti 0.94292 0.95670 0.02351 1.00000
Ti3 Ti 0.63645 0.34541 0.92290 1.00000
H1 H 0.82979 0.73008 0.22845 1.00000
H2 H 0.96005 0.99157 0.29833 1.00000
H3 H 0.51408 0.09959 0.93210 1.00000
H4 H 0.96188 0.99482 0.73190 1.00000
H5 H 0.83630 0.74350 0.91957 1.00000
H6 H 0.07841 0.22872 0.07480 1.00000
H7 H 0.12523 0.32322 0.73520 1.00000
H8 H 0.21886 0.51024 0.87468 1.00000
H9 H 0.69834 0.46727 0.14696 1.00000
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