Th2P2H
Alexandria ALEXAlex-ID: agm007299461 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_2340_spg15
ThPH ThP
2024-03-06 03:18:00.708695
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007299461).
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 agm007299461
data_agm007299461
_cell_length_a 7.21653
_cell_length_b 7.21653
_cell_length_c 7.21653
_cell_angle_alpha 132.36967
_cell_angle_beta 131.77979
_cell_angle_gamma 70.11211
_cell_volume 202.97767
_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
Th1 Th 0.61348 0.38290 0.23058 1.00000
Th2 Th 0.38652 0.61710 0.76942 1.00000
Th3 Th 0.84768 0.11710 0.73058 1.00000
Th4 Th 0.15232 0.88290 0.26942 1.00000
P1 P 0.64223 0.86308 0.77915 1.00000
P2 P 0.35777 0.13692 0.22085 1.00000
P3 P 0.91607 0.63692 0.27915 1.00000
P4 P 0.08393 0.36308 0.72085 1.00000
H1 H 0.50000 0.75000 0.25000 1.00000
H2 H 0.50000 0.25000 0.75000 1.00000
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