Th3P2H9
Alexandria ALEXAlex-ID: agm006201708 · Space group: P3m1 (#156)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_222_spg164
ThPH Th4H15 H2
2024-02-02 06:28:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201708).
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 agm006201708
data_agm006201708
_cell_length_a 4.33691
_cell_length_b 4.33690
_cell_length_c 9.88971
_cell_angle_alpha 90.00016
_cell_angle_beta 89.99971
_cell_angle_gamma 119.99969
_cell_volume 161.09265
_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
P1 P 0.33334 0.66667 0.81412 1.00000
P2 P 0.66664 0.33333 0.17012 1.00000
Th1 Th 0.33333 0.66667 0.35240 1.00000
Th2 Th 1.00000 0.00000 0.97258 1.00000
Th3 Th 0.66667 0.33333 0.61409 1.00000
H1 H 0.82481 0.64963 0.41221 1.00000
H2 H 0.82481 0.17519 0.41221 1.00000
H3 H 0.49897 0.99795 0.05983 1.00000
H4 H 0.17474 0.82526 0.55353 1.00000
H5 H 0.65052 0.82526 0.55352 1.00000
H6 H 0.35037 0.17519 0.41221 1.00000
H7 H 0.17474 0.34948 0.55353 1.00000
H8 H 0.00206 0.50103 0.05984 1.00000
H9 H 0.49898 0.50102 0.05981 1.00000
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