ThFe4Co
Alexandria ALEXAlex-ID: agm005221445 · Space group: P-6m2 (#187)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_28_spg187
Fe ThCo
2023-04-20 20:47:48.891293
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221445).
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 agm005221445
data_agm005221445
_cell_length_a 4.03459
_cell_length_b 5.06892
_cell_length_c 5.06904
_cell_angle_alpha 59.99936
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 89.77777
_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
Th1 Th 0.00000 0.99999 0.00001 1.00000
Fe1 Fe 0.00000 0.66660 0.66673 1.00000
Fe2 Fe 0.50000 0.50021 0.50020 1.00000
Fe3 Fe 0.50000 0.50020 0.99960 1.00000
Fe4 Fe 0.50000 0.99956 0.50022 1.00000
Co1 Co 0.00000 0.33334 0.33332 1.00000
