CaEr7Th2
Alexandria ALEXAlex-ID: agm012117758 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_312_spg71
Er8Th Er2Th Ca
2024-06-29 02:08:25.698838
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012117758).
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 agm012117758
data_agm012117758
_cell_length_a 9.41768
_cell_length_b 9.41768
_cell_length_c 7.08469
_cell_angle_alpha 78.62692
_cell_angle_beta 78.62692
_cell_angle_gamma 31.12659
_cell_volume 317.94059
_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 0.00000 0.50000 1.00000
Er1 Er 0.20407 0.20407 0.39279 1.00000
Er2 Er 0.79593 0.79593 0.60721 1.00000
Er3 Er 0.60587 0.60587 0.18547 1.00000
Er4 Er 0.39413 0.39413 0.81453 1.00000
Er5 Er 0.39600 0.39600 0.29292 1.00000
Er6 Er 0.60400 0.60400 0.70708 1.00000
Er7 Er 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.80118 0.80118 0.09894 1.00000
Th2 Th 0.19882 0.19882 0.90106 1.00000
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