Er3Th3Tc2
Alexandria ALEXAlex-ID: agm005578469 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_205_spg63
Er2ThTc Th7Tc3 Th
2023-06-06 10:57:40.868164
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005578469).
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 agm005578469
data_agm005578469
_cell_length_a 3.58993
_cell_length_b 7.08471
_cell_length_c 18.68319
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.67626
_cell_volume 459.67705
_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
Er1 Er 0.93178 0.86356 0.41771 1.00000
Er2 Er 0.06822 0.13644 0.91771 1.00000
Er3 Er 0.93178 0.86356 0.08229 1.00000
Er4 Er 0.06822 0.13644 0.58229 1.00000
Er5 Er 0.69680 0.39360 0.25000 1.00000
Er6 Er 0.30320 0.60640 0.75000 1.00000
Th1 Th 0.67616 0.35232 0.43797 1.00000
Th2 Th 0.32384 0.64768 0.93797 1.00000
Th3 Th 0.67616 0.35232 0.06203 1.00000
Th4 Th 0.32384 0.64768 0.56203 1.00000
Th5 Th 0.43975 0.87951 0.25000 1.00000
Th6 Th 0.56025 0.12049 0.75000 1.00000
Tc1 Tc 0.70387 0.40773 0.84896 1.00000
Tc2 Tc 0.29613 0.59227 0.34896 1.00000
Tc3 Tc 0.70387 0.40773 0.65104 1.00000
Tc4 Tc 0.29613 0.59227 0.15104 1.00000
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