ScTi5V6
Alexandria ALEXAlex-ID: agm014592201 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_85_spg71
Sc Ti V
2024-10-15 13:54:55.499193
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014592201).
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 agm014592201
data_agm014592201
_cell_length_a 6.88639
_cell_length_b 6.88639
_cell_length_c 6.88639
_cell_angle_alpha 141.93014
_cell_angle_beta 100.19691
_cell_angle_gamma 92.04640
_cell_volume 189.76273
_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
Sc1 Sc 0.00000 0.50000 0.50000 1.00000
Ti1 Ti 0.82146 0.82146 0.00000 1.00000
Ti2 Ti 0.65739 0.15739 0.50000 1.00000
Ti3 Ti 0.50000 0.50000 0.00000 1.00000
Ti4 Ti 0.34261 0.84261 0.50000 1.00000
Ti5 Ti 0.17854 0.17854 0.00000 1.00000
V1 V 0.43112 0.67768 0.75344 1.00000
V2 V 0.92423 0.67768 0.24656 1.00000
V3 V 0.24879 0.00000 0.24879 1.00000
V4 V 0.75121 0.00000 0.75121 1.00000
V5 V 0.07577 0.32232 0.75344 1.00000
V6 V 0.56888 0.32232 0.24656 1.00000
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