Tl3Fe
Alexandria ALEXAlex-ID: agm005489671 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_974_spg139
Fe Tl
2023-03-18 22:34:35.523209
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005489671).
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 agm005489671
data_agm005489671
_cell_length_a 10.89537
_cell_length_b 10.89537
_cell_length_c 10.89537
_cell_angle_alpha 156.45676
_cell_angle_beta 156.45676
_cell_angle_gamma 33.53819
_cell_volume 206.16794
_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
Tl1 Tl 0.00000 0.50000 0.50000 1.00000
Tl2 Tl 0.50000 0.00000 0.50000 1.00000
Tl3 Tl 0.75000 0.25000 0.50000 1.00000
Tl4 Tl 0.25000 0.75000 0.50000 1.00000
Tl5 Tl 0.87525 0.87525 0.00000 1.00000
Tl6 Tl 0.12475 0.12475 0.00000 1.00000
Fe1 Fe 0.59231 0.59231 0.00000 1.00000
Fe2 Fe 0.40769 0.40769 0.00000 1.00000
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