Ba3TlPb2
Alexandria ALEXAlex-ID: agm005677776 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2094_spg14
BaTl BaPb
2023-08-07 10:36:22.896594
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677776).
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 agm005677776
data_agm005677776
_cell_length_a 11.72398
_cell_length_b 10.77265
_cell_length_c 9.61724
_cell_angle_alpha 90.00000
_cell_angle_beta 121.83340
_cell_angle_gamma 89.99999
_cell_volume 1031.94145
_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 0.25550 0.96557 0.02384 1.00000
Ba2 Ba 0.24450 0.46557 0.47616 1.00000
Ba3 Ba 0.74450 0.03443 0.97616 1.00000
Ba4 Ba 0.75550 0.53443 0.52384 1.00000
Ba5 Ba 0.35306 0.59413 0.11092 1.00000
Ba6 Ba 0.14694 0.09413 0.38908 1.00000
Ba7 Ba 0.64694 0.40587 0.88908 1.00000
Ba8 Ba 0.85306 0.90587 0.61092 1.00000
Ba9 Ba 0.89329 0.67839 0.24150 1.00000
Ba10 Ba 0.60671 0.17839 0.25850 1.00000
Ba11 Ba 0.10671 0.32161 0.75850 1.00000
Ba12 Ba 0.39329 0.82161 0.74150 1.00000
Tl1 Tl 0.50084 0.85623 0.44234 1.00000
Tl2 Tl 0.99916 0.35623 0.05766 1.00000
Tl3 Tl 0.49916 0.14377 0.55766 1.00000
Tl4 Tl 0.00084 0.64377 0.94234 1.00000
Pb1 Pb 0.60201 0.82567 0.19422 1.00000
Pb2 Pb 0.89799 0.32567 0.30578 1.00000
Pb3 Pb 0.39799 0.17433 0.80578 1.00000
Pb4 Pb 0.10201 0.67433 0.69422 1.00000
Pb5 Pb 0.19567 0.77939 0.29194 1.00000
Pb6 Pb 0.30433 0.27939 0.20806 1.00000
Pb7 Pb 0.80433 0.22061 0.70806 1.00000
Pb8 Pb 0.69567 0.72061 0.79194 1.00000
