Pr2TmTh3
Alexandria ALEXAlex-ID: agm005679083 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_893_spg63
Tm2Th Pr Th
2023-08-24 09:35:17.569327
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679083).
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 agm005679083
data_agm005679083
_cell_length_a 6.78024
_cell_length_b 11.47568
_cell_length_c 7.72139
_cell_angle_alpha 137.99700
_cell_angle_beta 89.99997
_cell_angle_gamma 90.00000
_cell_volume 402.02669
_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 0.75000 0.43691 0.33476 1.00000
Pr2 Pr 0.25000 0.56309 0.66524 1.00000
Pr3 Pr 0.25000 0.89785 0.33476 1.00000
Pr4 Pr 0.75000 0.10215 0.66524 1.00000
Tm1 Tm 0.25000 0.22817 1.00000 1.00000
Tm2 Tm 0.75000 0.77183 0.00000 1.00000
Th1 Th 1.00000 0.16504 0.33007 1.00000
Th2 Th 0.50000 0.83496 0.66993 1.00000
Th3 Th 0.00000 0.50000 0.00000 1.00000
Th4 Th 0.50000 0.50000 0.00000 1.00000
Th5 Th 0.00000 0.83496 0.66993 1.00000
Th6 Th 0.50000 0.16504 0.33007 1.00000
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