ThH4
Alexandria ALEXAlex-ID: agm006199474 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4_527_spg139
Th4H15 H2
2023-10-14 16:39:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199474).
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
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# CIF generated by HEAS from Alexandria entry agm006199474
data_agm006199474
_cell_length_a 4.60857
_cell_length_b 4.13453
_cell_length_c 6.15343
_cell_angle_alpha 77.40715
_cell_angle_beta 89.11413
_cell_angle_gamma 125.45108
_cell_volume 91.71748
_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
H1 H 0.11677 0.81066 0.20121 1.00000
H2 H 0.72970 0.00084 0.89242 1.00000
H3 H 0.18287 0.41500 0.05177 1.00000
H4 H 0.05586 0.23090 0.46785 1.00000
H5 H 0.35804 0.62935 0.65884 1.00000
H6 H 0.66358 0.39648 0.04187 1.00000
H7 H 0.79062 0.58053 0.62579 1.00000
H8 H 0.48850 0.18216 0.43480 1.00000
Th1 Th 0.22999 0.99666 0.80817 1.00000
Th2 Th 0.61647 0.81480 0.28546 1.00000
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