Ca2(Tb3Th)3
Alexandria ALEXAlex-ID: agm012116374 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_1585_spg5
Tb2Th Ca Tb
2024-05-28 11:26:41.276306
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012116374).
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 agm012116374
data_agm012116374
_cell_length_a 6.19795
_cell_length_b 7.18881
_cell_length_c 13.00045
_cell_angle_alpha 98.03421
_cell_angle_beta 94.47255
_cell_angle_gamma 125.28890
_cell_volume 459.05254
_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 0.71458 0.03535 0.75039 1.00000
Ca2 Ca 0.42806 0.74974 0.17753 1.00000
Tb1 Tb 0.14427 0.96598 0.60993 1.00000
Tb2 Tb 0.85235 0.67352 0.02685 1.00000
Tb3 Tb 0.85686 0.17836 0.03575 1.00000
Tb4 Tb 0.00286 0.82464 0.32679 1.00000
Tb5 Tb 0.14041 0.46166 0.60150 1.00000
Tb6 Tb 0.43006 0.25132 0.18059 1.00000
Tb7 Tb 0.28312 0.60434 0.88847 1.00000
Tb8 Tb 0.57145 0.39347 0.46449 1.00000
Tb9 Tb 0.57000 0.89167 0.46114 1.00000
Th1 Th 0.28655 0.10744 0.89470 1.00000
Th2 Th 0.71647 0.53736 0.75381 1.00000
Th3 Th 0.00295 0.32514 0.32807 1.00000
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