CsMgH3
Alexandria ALEXAlex-ID: agm003239299 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_147_spg59
CsMgH3
2021-12-15 01:41:49.032206
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003239299).
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 agm003239299
data_agm003239299
_cell_length_a 6.11029
_cell_length_b 8.51190
_cell_length_c 9.94719
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 517.35507
_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 0.75000 0.82107 0.25000 1.00000
Cs2 Cs 0.25000 0.17893 0.75000 1.00000
Cs3 Cs 0.75000 0.33743 0.47195 1.00000
Cs4 Cs 0.75000 0.33743 0.02805 1.00000
Cs5 Cs 0.25000 0.66257 0.52805 1.00000
Cs6 Cs 0.25000 0.66257 0.97195 1.00000
H1 H 0.25000 0.90370 0.25000 1.00000
H2 H 0.75000 0.09630 0.75000 1.00000
H3 H 0.00000 0.00000 0.00000 1.00000
H4 H 0.50000 0.00000 0.50000 1.00000
H5 H 0.50000 0.00000 0.00000 1.00000
H6 H 0.00000 0.00000 0.50000 1.00000
H7 H 0.01360 0.50513 0.25000 1.00000
H8 H 0.48640 0.50513 0.25000 1.00000
H9 H 0.51360 0.49487 0.75000 1.00000
H10 H 0.98640 0.49487 0.75000 1.00000
H11 H 0.04721 0.16676 0.25000 1.00000
H12 H 0.45279 0.16676 0.25000 1.00000
H13 H 0.54721 0.83324 0.75000 1.00000
H14 H 0.95279 0.83324 0.75000 1.00000
H15 H 0.75000 0.70659 0.55096 1.00000
H16 H 0.75000 0.70659 0.94904 1.00000
H17 H 0.25000 0.29341 0.44904 1.00000
H18 H 0.25000 0.29341 0.05096 1.00000
Mg1 Mg 0.25000 0.36574 0.25000 1.00000
Mg2 Mg 0.75000 0.63426 0.75000 1.00000
Mg3 Mg 0.75000 0.92762 0.88981 1.00000
Mg4 Mg 0.75000 0.92762 0.61019 1.00000
Mg5 Mg 0.25000 0.07238 0.11019 1.00000
Mg6 Mg 0.25000 0.07238 0.38981 1.00000
