Er2ThGa6
Alexandria ALEXAlex-ID: agm012301073 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_545_spg225
ErGa2 ThGa2
2025-03-11 05:02:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012301073).
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
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# CIF generated by HEAS from Alexandria entry agm012301073
data_agm012301073
_cell_length_a 5.90566
_cell_length_b 5.90566
_cell_length_c 5.90566
_cell_angle_alpha 76.73812
_cell_angle_beta 76.73812
_cell_angle_gamma 76.73812
_cell_volume 191.70450
_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 0.66739 0.66739 0.66739 1.00000
Er2 Er 0.33261 0.33261 0.33261 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.50000 0.16750 0.83250 1.00000
Ga2 Ga 0.16750 0.83250 0.50000 1.00000
Ga3 Ga 0.50000 0.83250 0.16750 1.00000
Ga4 Ga 0.16750 0.50000 0.83250 1.00000
Ga5 Ga 0.83250 0.16750 0.50000 1.00000
Ga6 Ga 0.83250 0.50000 0.16750 1.00000
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