K5(CrH6)2
Alexandria ALEXAlex-ID: agm005671345 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_120_spg12
CrH K3CrH7
2023-06-23 07:02:00.255761
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671345).
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 agm005671345
data_agm005671345
_cell_length_a 6.33629
_cell_length_b 6.91002
_cell_length_c 6.91002
_cell_angle_alpha 58.24166
_cell_angle_beta 103.81462
_cell_angle_gamma 103.81462
_cell_volume 247.45237
_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
K1 K 0.96400 0.24360 0.24360 1.00000
K2 K 0.50004 0.35617 0.35617 1.00000
K3 K 0.50000 0.00000 0.00000 1.00000
K4 K 0.49996 0.64383 0.64383 1.00000
K5 K 0.03600 0.75640 0.75640 1.00000
Cr1 Cr 0.00000 0.74926 0.25074 1.00000
Cr2 Cr 1.00000 0.25074 0.74926 1.00000
H1 H 0.91310 0.03042 0.03042 1.00000
H2 H 0.20143 0.20919 0.64144 1.00000
H3 H 0.20143 0.64144 0.20919 1.00000
H4 H 0.79185 0.08254 0.65338 1.00000
H5 H 0.79185 0.65338 0.08254 1.00000
H6 H 0.90948 0.44366 0.44366 1.00000
H7 H 0.09052 0.55634 0.55634 1.00000
H8 H 0.20815 0.91746 0.34662 1.00000
H9 H 0.20815 0.34662 0.91746 1.00000
H10 H 0.79857 0.79081 0.35856 1.00000
H11 H 0.79857 0.35856 0.79081 1.00000
H12 H 0.08690 0.96958 0.96958 1.00000
Get direct link