Ti4TlV3N8
Alexandria ALEXAlex-ID: agm046963261 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
TlN Ti5N6 Tl VN
2024-08-15 01:30:57.337272
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm046963261).
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
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# CIF generated by HEAS from Alexandria entry agm046963261
data_agm046963261
_cell_length_a 6.08740
_cell_length_b 6.08740
_cell_length_c 6.08740
_cell_angle_alpha 60.39740
_cell_angle_beta 60.39740
_cell_angle_gamma 60.39740
_cell_volume 160.94043
_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
Ti1 Ti 0.50000 0.50000 0.50000 1.00000
Ti2 Ti 0.50000 0.00000 0.00000 1.00000
Ti3 Ti 0.00000 0.00000 0.50000 1.00000
Ti4 Ti 0.00000 0.50000 0.00000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
V1 V 0.50000 0.50000 0.00000 1.00000
V2 V 0.50000 0.00000 0.50000 1.00000
V3 V 0.00000 0.50000 0.50000 1.00000
N1 N 0.73779 0.26168 0.73779 1.00000
N2 N 0.73779 0.73779 0.26168 1.00000
N3 N 0.74890 0.74890 0.74890 1.00000
N4 N 0.26168 0.73779 0.73779 1.00000
N5 N 0.73832 0.26221 0.26221 1.00000
N6 N 0.25110 0.25110 0.25110 1.00000
N7 N 0.26221 0.26221 0.73832 1.00000
N8 N 0.26221 0.73832 0.26221 1.00000
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