K2(TmH3)3
Alexandria ALEXAlex-ID: agm006206259 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_526_spg1
TmH3 TmH2 KH
2024-02-02 01:34:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006206259).
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 agm006206259
data_agm006206259
_cell_length_a 5.97668
_cell_length_b 5.93981
_cell_length_c 7.12050
_cell_angle_alpha 89.38149
_cell_angle_beta 68.22645
_cell_angle_gamma 119.98565
_cell_volume 197.18492
_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 0.66500 0.82536 0.58398 1.00000
K2 K 0.41804 0.19513 0.39971 1.00000
Tm1 Tm 0.22467 0.61328 0.15944 1.00000
Tm2 Tm 0.14886 0.09974 0.95460 1.00000
Tm3 Tm 0.85675 0.45976 0.83758 1.00000
H1 H 0.94156 0.67821 0.08846 1.00000
H2 H 0.56403 0.25470 0.69803 1.00000
H3 H 0.44720 0.05849 0.03830 1.00000
H4 H 0.10423 0.63646 0.48232 1.00000
H5 H 0.99784 0.85806 0.76135 1.00000
H6 H 0.08662 0.20450 0.25914 1.00000
H7 H 0.14551 0.32700 0.71525 1.00000
H8 H 0.92613 0.30140 0.06915 1.00000
H9 H 0.47358 0.48790 0.95270 1.00000
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