Pr2Th4Sb3H2
Alexandria ALEXAlex-ID: agm004490455 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D4_37_spg139
PrTh3H8 Th2Sb PrThSb Pr3ThSb4
2022-06-17 21:47:01.770926
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004490455).
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 agm004490455
data_agm004490455
_cell_length_a 4.69589
_cell_length_b 4.69589
_cell_length_c 13.84625
_cell_angle_alpha 99.76297
_cell_angle_beta 99.76297
_cell_angle_gamma 90.00000
_cell_volume 296.41898
_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
Pr1 Pr 0.29695 0.29695 0.59389 1.00000
Pr2 Pr 0.70305 0.70305 0.40611 1.00000
Th1 Th 0.41593 0.91593 0.83186 1.00000
Th2 Th 0.91593 0.41593 0.83186 1.00000
Th3 Th 0.08407 0.58407 0.16814 1.00000
Th4 Th 0.58407 0.08407 0.16814 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Sb2 Sb 0.17515 0.17515 0.35030 1.00000
Sb3 Sb 0.82485 0.82485 0.64970 1.00000
H1 H 0.43253 0.43253 0.86506 1.00000
H2 H 0.56747 0.56747 0.13494 1.00000
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