PrSm2ThP4
Alexandria ALEXAlex-ID: agm043668024 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_74_spg74
Pr3ThP4 Sm3ThP4
2025-04-01 15:30:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm043668024).
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 agm043668024
data_agm043668024
_cell_length_a 8.27763
_cell_length_b 8.27763
_cell_length_c 8.27763
_cell_angle_alpha 119.92451
_cell_angle_beta 120.03975
_cell_angle_gamma 90.03098
_cell_volume 401.16135
_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 0.00000 0.50000 0.50000 1.00000
Pr2 Pr 0.50000 0.50000 0.00000 1.00000
Sm1 Sm 0.50000 0.00000 0.50000 1.00000
Sm2 Sm 0.00000 0.00000 0.00000 1.00000
Sm3 Sm 0.00000 0.50000 0.00000 1.00000
Sm4 Sm 0.00000 0.00000 0.50000 1.00000
Th1 Th 0.50000 0.00000 0.00000 1.00000
Th2 Th 0.50000 0.50000 0.50000 1.00000
P1 P 0.74907 0.75296 0.50389 1.00000
P2 P 0.74907 0.24517 0.99611 1.00000
P3 P 0.25093 0.75483 0.00389 1.00000
P4 P 0.25093 0.24704 0.49611 1.00000
P5 P 0.74717 0.24806 0.49911 1.00000
P6 P 0.24895 0.24806 0.00089 1.00000
P7 P 0.75105 0.75194 0.99911 1.00000
P8 P 0.25283 0.75194 0.50089 1.00000
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