TaTi5V6
Alexandria ALEXAlex-ID: agm063639655 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_47_spg65
V Ti TaV2
2024-10-15 14:23:09.223854
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm063639655).
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 agm063639655
data_agm063639655
_cell_length_a 7.03415
_cell_length_b 7.03415
_cell_length_c 6.26630
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 143.25920
_cell_volume 185.47212
_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 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.66683 0.33317 0.50000 1.00000
Ti2 Ti 0.32943 0.67057 0.00000 1.00000
Ti3 Ti 0.00000 0.00000 0.50000 1.00000
Ti4 Ti 0.67057 0.32943 0.00000 1.00000
Ti5 Ti 0.33317 0.66683 0.50000 1.00000
V1 V 0.83761 0.16239 0.74992 1.00000
V2 V 0.83761 0.16239 0.25008 1.00000
V3 V 0.50000 0.50000 0.24754 1.00000
V4 V 0.50000 0.50000 0.75246 1.00000
V5 V 0.16239 0.83761 0.74992 1.00000
V6 V 0.16239 0.83761 0.25008 1.00000
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