Ta5(TiV)4
Alexandria ALEXAlex-ID: agm031822064 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B4C5_23_spg12
Ta Ti TaV2
2024-10-22 21:29:25.409694
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm031822064).
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 agm031822064
data_agm031822064
_cell_length_a 6.99026
_cell_length_b 6.99026
_cell_length_c 8.32397
_cell_angle_alpha 60.65740
_cell_angle_beta 60.65740
_cell_angle_gamma 37.97605
_cell_volume 214.04981
_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
Ta1 Ta 0.69627 0.69627 0.75757 1.00000
Ta2 Ta 0.30373 0.30373 0.24243 1.00000
Ta3 Ta 0.00000 0.00000 0.00000 1.00000
Ta4 Ta 0.54400 0.54400 0.15510 1.00000
Ta5 Ta 0.45600 0.45600 0.84490 1.00000
Ti1 Ti 0.92213 0.92213 0.70094 1.00000
Ti2 Ti 0.62540 0.62540 0.45388 1.00000
Ti3 Ti 0.07787 0.07787 0.29906 1.00000
Ti4 Ti 0.37460 0.37460 0.54612 1.00000
V1 V 0.76927 0.76927 0.07538 1.00000
V2 V 0.23073 0.23073 0.92462 1.00000
V3 V 0.84635 0.84635 0.38321 1.00000
V4 V 0.15365 0.15365 0.61679 1.00000
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