CaPmSm6
Alexandria ALEXAlex-ID: agm005777890 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_274_spg12
PmSm2 Ca Sm
2023-07-24 16:55:16.560291
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005777890).
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 agm005777890
data_agm005777890
_cell_length_a 5.16922
_cell_length_b 6.32836
_cell_length_c 9.67313
_cell_angle_alpha 77.59215
_cell_angle_beta 74.50243
_cell_angle_gamma 65.89485
_cell_volume 276.32005
_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
Ca1 Ca 0.00000 0.50000 0.50000 1.00000
Pm1 Pm 0.00000 0.00000 0.00000 1.00000
Sm1 Sm 0.24636 0.87809 0.62921 1.00000
Sm2 Sm 0.50169 0.24001 0.75662 1.00000
Sm3 Sm 0.25202 0.37460 0.12135 1.00000
Sm4 Sm 0.49831 0.75999 0.24338 1.00000
Sm5 Sm 0.75364 0.12191 0.37079 1.00000
Sm6 Sm 0.74798 0.62540 0.87865 1.00000
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