Ba3(TlAs2)2
Alexandria ALEXAlex-ID: agm005687645 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_37_spg12
Ba3As4 Tl
2023-06-26 17:27:55.251830
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687645).
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 agm005687645
data_agm005687645
_cell_length_a 4.72405
_cell_length_b 7.62618
_cell_length_c 8.87407
_cell_angle_alpha 107.03227
_cell_angle_beta 105.43183
_cell_angle_gamma 89.99671
_cell_volume 293.60519
_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 0.13831 0.57246 0.27657 1.00000
Ba2 Ba 0.86169 0.42754 0.72343 1.00000
Ba3 Ba 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.66380 0.98586 0.32727 1.00000
Tl2 Tl 0.33620 0.01414 0.67273 1.00000
As1 As 0.50860 0.67002 0.01688 1.00000
As2 As 0.21385 0.21564 0.42728 1.00000
As3 As 0.49140 0.32998 0.98312 1.00000
As4 As 0.78615 0.78436 0.57272 1.00000
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