Ba(Tl2Pd)4
Alexandria ALEXAlex-ID: agm003671111 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_2_spg139
TlPd BaTl4Pd Tl
2022-04-21 07:49:19.213334
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003671111).
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 agm003671111
data_agm003671111
_cell_length_a 6.03167
_cell_length_b 7.83062
_cell_length_c 7.83062
_cell_angle_alpha 81.46996
_cell_angle_beta 67.34796
_cell_angle_gamma 67.34796
_cell_volume 314.99428
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.00000 0.34096 0.65904 1.00000
Tl2 Tl 0.00000 0.65904 0.34096 1.00000
Tl3 Tl 0.34096 0.65904 0.65904 1.00000
Tl4 Tl 0.65904 0.34096 0.34096 1.00000
Tl5 Tl 0.50000 0.77818 0.22182 1.00000
Tl6 Tl 0.50000 0.22182 0.77818 1.00000
Tl7 Tl 0.27818 0.22182 0.22182 1.00000
Tl8 Tl 0.72182 0.77818 0.77818 1.00000
Pd1 Pd 0.00000 0.00000 0.50000 1.00000
Pd2 Pd 0.50000 0.00000 0.50000 1.00000
Pd3 Pd 0.00000 0.50000 0.00000 1.00000
Pd4 Pd 0.50000 0.50000 0.00000 1.00000
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