Th3U3Fe8
Alexandria ALEXAlex-ID: agm005688791 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C8_19_spg12
ThUFe2 Fe
2023-06-29 11:37:58.957700
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688791).
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 agm005688791
data_agm005688791
_cell_length_a 4.34734
_cell_length_b 7.67344
_cell_length_c 8.61331
_cell_angle_alpha 65.74643
_cell_angle_beta 75.38270
_cell_angle_gamma 73.54444
_cell_volume 248.18250
_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 0.29990 0.79036 0.60983 1.00000
Th2 Th 0.70010 0.20964 0.39017 1.00000
Th3 Th 0.00000 0.00000 0.00000 1.00000
U1 U 0.00000 0.50000 0.50000 1.00000
U2 U 0.67758 0.68972 0.95512 1.00000
U3 U 0.32242 0.31028 0.04488 1.00000
Fe1 Fe 0.06660 0.19617 0.67064 1.00000
Fe2 Fe 0.93340 0.80383 0.32936 1.00000
Fe3 Fe 0.85686 0.46572 0.82057 1.00000
Fe4 Fe 0.14314 0.53428 0.17943 1.00000
Fe5 Fe 0.54189 0.69259 0.22362 1.00000
Fe6 Fe 0.45811 0.30741 0.77638 1.00000
Fe7 Fe 0.36432 0.02744 0.24392 1.00000
Fe8 Fe 0.63568 0.97256 0.75608 1.00000
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