PrAl2VH6
Alexandria ALEXAlex-ID: agm007686221 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2246_spg2
PrAlH6 PrH3 VH2 Al3V
2024-02-08 13:50:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007686221).
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 agm007686221
data_agm007686221
_cell_length_a 3.71212
_cell_length_b 4.52054
_cell_length_c 6.38481
_cell_angle_alpha 96.58689
_cell_angle_beta 96.17912
_cell_angle_gamma 109.74056
_cell_volume 98.94467
_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
Pr1 Pr 0.50000 0.00000 0.50000 1.00000
Al1 Al 0.71569 0.41956 0.13458 1.00000
Al2 Al 0.28431 0.58044 0.86542 1.00000
V1 V 0.00000 0.00000 0.00000 1.00000
H1 H 0.98726 0.82515 0.73094 1.00000
H2 H 0.16571 0.75835 0.14634 1.00000
H3 H 0.25721 0.44528 0.59302 1.00000
H4 H 0.01274 0.17485 0.26906 1.00000
H5 H 0.83429 0.24165 0.85366 1.00000
H6 H 0.74279 0.55472 0.40698 1.00000
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