PmSm2Th3
Alexandria ALEXAlex-ID: agm005679044 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_893_spg63
SmTh4 Pm PmSm2
2023-08-24 06:10:48.230136
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679044).
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 agm005679044
data_agm005679044
_cell_length_a 6.79861
_cell_length_b 11.42815
_cell_length_c 7.69462
_cell_angle_alpha 137.95395
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 400.38800
_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
Pm1 Pm 0.25000 0.23016 1.00000 1.00000
Pm2 Pm 0.75000 0.76984 0.00000 1.00000
Sm1 Sm 0.75000 0.43667 0.33316 1.00000
Sm2 Sm 0.25000 0.56333 0.66684 1.00000
Sm3 Sm 0.25000 0.89649 0.33316 1.00000
Sm4 Sm 0.75000 0.10351 0.66684 1.00000
Th1 Th 0.00000 0.16682 0.33363 1.00000
Th2 Th 0.50000 0.83318 0.66637 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 0.83318 0.66637 1.00000
Th6 Th 0.50000 0.16682 0.33363 1.00000
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