V2TcH6
Alexandria ALEXAlex-ID: agm007295248 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_641_spg14
VH2 Tc4H3 H2
2024-02-08 21:45:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007295248).
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 agm007295248
data_agm007295248
_cell_length_a 4.42576
_cell_length_b 4.55047
_cell_length_c 7.60820
_cell_angle_alpha 55.84078
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 126.78965
_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
V1 V 0.49097 0.26259 0.74817 1.00000
V2 V 0.99097 0.73741 0.75183 1.00000
V3 V 0.00903 0.26259 0.24817 1.00000
V4 V 0.50903 0.73741 0.25183 1.00000
Tc1 Tc 0.50000 0.00000 0.50000 1.00000
Tc2 Tc 0.00000 0.00000 0.00000 1.00000
H1 H 0.00207 0.67635 0.27498 1.00000
H2 H 0.79630 0.32792 0.00648 1.00000
H3 H 0.83534 0.81486 0.47780 1.00000
H4 H 0.33534 0.18514 0.02220 1.00000
H5 H 0.29630 0.67208 0.49352 1.00000
H6 H 0.50207 0.32365 0.22502 1.00000
H7 H 0.99793 0.32365 0.72502 1.00000
H8 H 0.20370 0.67208 0.99352 1.00000
H9 H 0.16466 0.18514 0.52220 1.00000
H10 H 0.66466 0.81486 0.97780 1.00000
H11 H 0.70370 0.32792 0.50648 1.00000
H12 H 0.49793 0.67635 0.77498 1.00000
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