TlFe6Sb
Alexandria ALEXAlex-ID: agm006217954 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_173_spg65
Tl(FeSb3)4 Fe Tl2Sb
2023-12-07 16:37:30.543295
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006217954).
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 agm006217954
data_agm006217954
_cell_length_a 6.65060
_cell_length_b 6.65060
_cell_length_c 10.88658
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.65461
_cell_volume 453.46404
_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
Sb1 Sb 0.25279 0.74721 0.25000 1.00000
Sb2 Sb 0.74721 0.25279 0.25000 1.00000
Sb3 Sb 0.00000 0.00000 0.50044 1.00000
Sb4 Sb 0.00000 0.00000 0.99956 1.00000
Tl1 Tl 0.25189 0.74811 0.75000 1.00000
Tl2 Tl 0.74811 0.25189 0.75000 1.00000
Tl3 Tl 0.50000 0.50000 0.49969 1.00000
Tl4 Tl 0.50000 0.50000 0.00031 1.00000
Fe1 Fe 0.24922 0.75078 0.49833 1.00000
Fe2 Fe 0.87663 0.62804 0.62409 1.00000
Fe3 Fe 0.12337 0.37196 0.62409 1.00000
Fe4 Fe 0.75078 0.24922 0.49833 1.00000
Fe5 Fe 0.37196 0.12337 0.62409 1.00000
Fe6 Fe 0.62804 0.87663 0.62409 1.00000
Fe7 Fe 0.50000 0.50000 0.25000 1.00000
Fe8 Fe 0.12212 0.37267 0.37400 1.00000
Fe9 Fe 0.37267 0.12212 0.37400 1.00000
Fe10 Fe 0.24922 0.75078 0.00167 1.00000
Fe11 Fe 0.87788 0.62733 0.12600 1.00000
Fe12 Fe 0.12212 0.37267 0.12600 1.00000
Fe13 Fe 0.75078 0.24922 0.00167 1.00000
Fe14 Fe 0.37267 0.12212 0.12600 1.00000
Fe15 Fe 0.62733 0.87788 0.12600 1.00000
Fe16 Fe 0.50000 0.50000 0.75000 1.00000
Fe17 Fe 0.12337 0.37196 0.87591 1.00000
Fe18 Fe 0.37196 0.12337 0.87591 1.00000
Fe19 Fe 0.00000 0.00000 0.25000 1.00000
Fe20 Fe 0.62733 0.87788 0.37400 1.00000
Fe21 Fe 0.87788 0.62733 0.37400 1.00000
Fe22 Fe 0.00000 0.00000 0.75000 1.00000
Fe23 Fe 0.62804 0.87663 0.87591 1.00000
Fe24 Fe 0.87663 0.62804 0.87591 1.00000
