VCrH6
Alexandria ALEXAlex-ID: agm090241827 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_1899_spg3
VCrH4 H2
2025-05-27 20:56:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090241827).
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 agm090241827
data_agm090241827
_cell_length_a 5.60293
_cell_length_b 5.70810
_cell_length_c 5.56924
_cell_angle_alpha 89.42459
_cell_angle_beta 91.33704
_cell_angle_gamma 90.67362
_cell_volume 178.04664
_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 0.20278 0.89303 0.77598 1.00000
V2 V 0.27486 0.14735 0.27483 1.00000
V3 V 0.70413 0.14393 0.72706 1.00000
V4 V 0.78200 0.89196 0.24956 1.00000
Cr1 Cr 0.77534 0.38921 0.24803 1.00000
Cr2 Cr 0.73136 0.65944 0.72758 1.00000
Cr3 Cr 0.27866 0.64276 0.27659 1.00000
Cr4 Cr 0.24248 0.38925 0.78224 1.00000
H1 H 0.94784 0.80169 0.55609 1.00000
H2 H 0.96328 0.14390 0.35106 1.00000
H3 H 0.19232 0.39425 0.45941 1.00000
H4 H 0.01855 0.60491 0.81237 1.00000
H5 H 0.36574 0.14531 0.61833 1.00000
H6 H 0.11784 0.90617 0.12548 1.00000
H7 H 0.61956 0.15124 0.38104 1.00000
H8 H 0.64867 0.89477 0.54134 1.00000
H9 H 0.46116 0.39773 0.19881 1.00000
H10 H 0.71719 0.63292 0.04468 1.00000
H11 H 0.55943 0.40630 0.81706 1.00000
H12 H 0.31451 0.64372 0.95840 1.00000
H13 H 0.46383 0.89702 0.19863 1.00000
H14 H 0.74822 0.15403 0.04844 1.00000
H15 H 0.33896 0.14051 0.95693 1.00000
H16 H 0.53086 0.88712 0.82940 1.00000
H17 H 0.81867 0.40495 0.57027 1.00000
H18 H 0.10944 0.37107 0.10360 1.00000
H19 H 0.96720 0.63318 0.26966 1.00000
H20 H 0.34341 0.64288 0.62098 1.00000
H21 H 0.02700 0.16195 0.75404 1.00000
H22 H 0.63242 0.63366 0.38787 1.00000
H23 H 0.86798 0.89781 0.87656 1.00000
H24 H 0.23431 0.89598 0.45767 1.00000
