NaMgH3
Alexandria ALEXAlex-ID: agm002153299 · Space group: R-3c (#167)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_6_spg140
NaMgH3
2018-06-05 22:33:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002153299).
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 agm002153299
data_agm002153299
_cell_length_a 5.38057
_cell_length_b 5.38057
_cell_length_c 5.38940
_cell_angle_alpha 60.05418
_cell_angle_beta 60.05418
_cell_angle_gamma 60.00000
_cell_volume 110.41718
_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
Na1 Na 0.24643 0.24643 0.26070 1.00000
Na2 Na 0.74643 0.74643 0.76070 1.00000
Mg1 Mg 0.99590 0.99590 0.01229 1.00000
Mg2 Mg 0.49590 0.49590 0.51229 1.00000
H1 H 0.32302 0.74569 0.76254 1.00000
H2 H 0.16876 0.32302 0.76254 1.00000
H3 H 0.74569 0.16876 0.76254 1.00000
H4 H 0.66876 0.24569 0.26254 1.00000
H5 H 0.24569 0.82302 0.26254 1.00000
H6 H 0.82302 0.66876 0.26254 1.00000
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