CsMg2ScH8
Alexandria ALEXAlex-ID: agm007441871 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1098_spg12
ScH3 CsMgH3 MgH2
2024-02-08 05:49:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007441871).
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 agm007441871
data_agm007441871
_cell_length_a 4.72237
_cell_length_b 5.36465
_cell_length_c 9.05880
_cell_angle_alpha 107.80978
_cell_angle_beta 90.12179
_cell_angle_gamma 104.80456
_cell_volume 210.43792
_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
Cs1 Cs 0.00000 0.00000 0.50000 1.00000
Mg1 Mg 0.70306 0.37271 0.87432 1.00000
Mg2 Mg 0.29694 0.62729 0.12568 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
H1 H 0.41475 0.64736 0.32033 1.00000
H2 H 0.64291 0.73188 0.01913 1.00000
H3 H 0.17701 0.95684 0.18163 1.00000
H4 H 0.58525 0.35264 0.67967 1.00000
H5 H 0.82299 0.04316 0.81837 1.00000
H6 H 0.35709 0.26812 0.98087 1.00000
H7 H 0.09395 0.64674 0.91160 1.00000
H8 H 0.90605 0.35326 0.08840 1.00000
Get direct link