Ba4TlN
Alexandria ALEXAlex-ID: agm003737037 · Space group: I4_1/a (#88)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_3_spg88
Ba6Tl2N Ba2N
2022-04-18 19:24:33.844611
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003737037).
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 agm003737037
data_agm003737037
_cell_length_a 7.74493
_cell_length_b 7.75809
_cell_length_c 10.68855
_cell_angle_alpha 111.23305
_cell_angle_beta 111.19513
_cell_angle_gamma 90.11917
_cell_volume 551.56205
_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 0.29739 0.94428 0.60424 1.00000
Ba2 Ba 0.94394 0.80785 0.10522 1.00000
Ba3 Ba 0.19315 0.34005 0.39576 1.00000
Ba4 Ba 0.33872 0.70262 0.89478 1.00000
Ba5 Ba 0.70261 0.05572 0.39576 1.00000
Ba6 Ba 0.80685 0.65995 0.60424 1.00000
Ba7 Ba 0.05606 0.19215 0.89478 1.00000
Ba8 Ba 0.66128 0.29738 0.10522 1.00000
Tl1 Tl 0.37460 0.62460 0.24919 1.00000
Tl2 Tl 0.62540 0.37540 0.75081 1.00000
N1 N 0.87538 0.12538 0.25077 1.00000
N2 N 0.12462 0.87462 0.74923 1.00000
Get direct link