MgCrH6Pb
Alexandria ALEXAlex-ID: agm079244692 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_386_spg1
CrH Mg2CrH8 Pb H6Pb
2025-05-29 18:20:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079244692).
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 agm079244692
data_agm079244692
_cell_length_a 5.23888
_cell_length_b 5.39406
_cell_length_c 5.23910
_cell_angle_alpha 69.83342
_cell_angle_beta 53.50599
_cell_angle_gamma 69.61574
_cell_volume 109.69188
_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
Mg1 Mg 0.33270 0.79850 0.55416 1.00000
Cr1 Cr 0.00155 0.82087 0.22347 1.00000
H1 H 0.78389 0.57904 0.42677 1.00000
H2 H 0.07331 0.02281 0.87998 1.00000
H3 H 0.95644 0.14248 0.18135 1.00000
H4 H 0.65633 0.02288 0.29705 1.00000
H5 H 0.07066 0.06385 0.29465 1.00000
H6 H 0.20700 0.57903 0.00359 1.00000
Pb1 Pb 0.66811 0.72054 0.88898 1.00000
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