Ca(AcPr3)2
Alexandria ALEXAlex-ID: agm005683145 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1980_spg2
Ca Ac Pr
2023-07-06 22:18:05.190539
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683145).
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 agm005683145
data_agm005683145
_cell_length_a 7.57223
_cell_length_b 13.68607
_cell_length_c 10.09635
_cell_angle_alpha 125.60133
_cell_angle_beta 55.40772
_cell_angle_gamma 114.70675
_cell_volume 694.34538
_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 0.24675 0.11132 0.94529 1.00000
Ca2 Ca 0.75325 0.88868 0.05471 1.00000
Ac1 Ac 0.24920 0.56222 0.72553 1.00000
Ac2 Ac 0.74951 0.33380 0.82657 1.00000
Ac3 Ac 0.75080 0.43778 0.27447 1.00000
Ac4 Ac 0.25049 0.66620 0.17343 1.00000
Pr1 Pr 0.25762 0.77889 0.60704 1.00000
Pr2 Pr 0.24508 0.44574 0.28672 1.00000
Pr3 Pr 0.74238 0.22111 0.39296 1.00000
Pr4 Pr 0.75492 0.55426 0.71328 1.00000
Pr5 Pr 0.75809 0.99829 0.49653 1.00000
Pr6 Pr 0.75241 0.66663 0.17342 1.00000
Pr7 Pr 0.24191 0.00171 0.50347 1.00000
Pr8 Pr 0.24759 0.33337 0.82658 1.00000
Pr9 Pr 0.25215 0.89103 0.06244 1.00000
Pr10 Pr 0.24935 0.21663 0.38987 1.00000
Pr11 Pr 0.74785 0.10897 0.93756 1.00000
Pr12 Pr 0.75065 0.78337 0.61013 1.00000
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