Y2ThFe
Alexandria ALEXAlex-ID: agm067417102 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7414_spg62
Y2ThFe
2025-02-25 09:42:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067417102).
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 agm067417102
data_agm067417102
_cell_length_a 6.30231
_cell_length_b 9.59047
_cell_length_c 14.11834
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 853.34164
_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
Y1 Y 0.40964 0.07283 0.71298 1.00000
Y2 Y 0.90964 0.92717 0.78702 1.00000
Y3 Y 0.59036 0.57283 0.28702 1.00000
Y4 Y 0.09036 0.42717 0.21298 1.00000
Y5 Y 0.59036 0.92717 0.28702 1.00000
Y6 Y 0.09036 0.07283 0.21298 1.00000
Y7 Y 0.40964 0.42717 0.71298 1.00000
Y8 Y 0.90964 0.57283 0.78702 1.00000
Y9 Y 0.73657 0.57263 0.53962 1.00000
Y10 Y 0.23657 0.42737 0.96038 1.00000
Y11 Y 0.26343 0.07263 0.46038 1.00000
Y12 Y 0.76343 0.92737 0.03962 1.00000
Y13 Y 0.26343 0.42737 0.46038 1.00000
Y14 Y 0.76343 0.57263 0.03962 1.00000
Y15 Y 0.73657 0.92737 0.53962 1.00000
Y16 Y 0.23657 0.07263 0.96038 1.00000
Th1 Th 0.92117 0.25000 0.64978 1.00000
Th2 Th 0.42117 0.75000 0.85022 1.00000
Th3 Th 0.07883 0.75000 0.35022 1.00000
Th4 Th 0.57883 0.25000 0.14978 1.00000
Th5 Th 0.74925 0.25000 0.90225 1.00000
Th6 Th 0.24925 0.75000 0.59775 1.00000
Th7 Th 0.25075 0.75000 0.09775 1.00000
Th8 Th 0.75075 0.25000 0.40225 1.00000
Fe1 Fe 0.08981 0.25000 0.80365 1.00000
Fe2 Fe 0.58981 0.75000 0.69635 1.00000
Fe3 Fe 0.91019 0.75000 0.19635 1.00000
Fe4 Fe 0.41019 0.25000 0.30365 1.00000
Fe5 Fe 0.57802 0.25000 0.56175 1.00000
Fe6 Fe 0.07802 0.75000 0.93825 1.00000
Fe7 Fe 0.42198 0.75000 0.43825 1.00000
Fe8 Fe 0.92198 0.25000 0.06175 1.00000
