CaAc5Nd2Sm
Alexandria ALEXAlex-ID: agm005164339 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_205_spg140
Nd3Sm5 Ca Nd Ac
2023-01-21 06:43:02.881335
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005164339).
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 agm005164339
data_agm005164339
_cell_length_a 8.54941
_cell_length_b 8.54941
_cell_length_c 12.04854
_cell_angle_alpha 110.78059
_cell_angle_beta 110.78059
_cell_angle_gamma 90.00000
_cell_volume 761.77881
_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 0.25000 0.75000 0.50000 1.00000
Ca2 Ca 0.75000 0.25000 0.50000 1.00000
Ac1 Ac 0.91170 0.41170 0.26799 1.00000
Ac2 Ac 0.64372 0.14372 0.73201 1.00000
Ac3 Ac 0.08830 0.58830 0.73201 1.00000
Ac4 Ac 0.14372 0.08830 0.73201 1.00000
Ac5 Ac 0.58830 0.64372 0.73201 1.00000
Ac6 Ac 0.85628 0.91170 0.26799 1.00000
Ac7 Ac 0.41170 0.35628 0.26799 1.00000
Ac8 Ac 0.35628 0.85628 0.26799 1.00000
Ac9 Ac 0.50000 0.50000 0.00000 1.00000
Ac10 Ac 0.00000 0.00000 0.00000 1.00000
Nd1 Nd 0.12126 0.37874 0.00000 1.00000
Nd2 Nd 0.62126 0.12126 1.00000 1.00000
Nd3 Nd 0.37874 0.87874 0.00000 1.00000
Nd4 Nd 0.87874 0.62126 0.00000 1.00000
Sm1 Sm 0.25000 0.25000 0.50000 1.00000
Sm2 Sm 0.75000 0.75000 0.50000 1.00000
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