Ca4Mg2H
Alexandria ALEXAlex-ID: agm073033441 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1286_spg8
CaMg2 Ca CaH2
2024-10-29 01:22:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073033441).
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 agm073033441
data_agm073033441
_cell_length_a 7.00708
_cell_length_b 7.00708
_cell_length_c 7.00708
_cell_angle_alpha 54.19408
_cell_angle_beta 54.19408
_cell_angle_gamma 54.19408
_cell_volume 210.30756
_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
Ca1 Ca 0.67437 0.33560 0.99039 1.00000
Ca2 Ca 0.33560 0.99039 0.67437 1.00000
Ca3 Ca 0.99039 0.67437 0.33560 1.00000
Ca4 Ca 0.49956 0.49956 0.49956 1.00000
Mg1 Mg 0.16490 0.16490 0.16490 1.00000
Mg2 Mg 0.83494 0.83494 0.83494 1.00000
H1 H 0.62371 0.62371 0.62371 1.00000
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