CaV2H7
Alexandria ALEXAlex-ID: agm006207679 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_960_spg1
CaH10 VH2 CaH2
2023-12-16 10:52:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006207679).
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 agm006207679
data_agm006207679
_cell_length_a 4.46518
_cell_length_b 3.14502
_cell_length_c 8.62745
_cell_angle_alpha 123.19155
_cell_angle_beta 75.12266
_cell_angle_gamma 134.67288
_cell_volume 70.40973
_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
H1 H 0.77192 0.96831 0.52098 1.00000
H2 H 0.23677 0.92884 0.52085 1.00000
H3 H 0.38858 0.47716 0.78429 1.00000
H4 H 0.09450 0.34848 0.22756 1.00000
H5 H 0.27590 0.26292 0.39018 1.00000
H6 H 0.61128 0.36321 0.22508 1.00000
H7 H 0.89126 0.47763 0.78224 1.00000
Ca1 Ca 0.99616 0.41486 0.00357 1.00000
V1 V 0.31203 0.68507 0.63985 1.00000
V2 V 0.65398 0.13090 0.37356 1.00000
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