NaGaH3
Alexandria ALEXAlex-ID: agm078182811 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_72_spg34
NaGaH2 NaGaH4
2025-05-26 21:28:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078182811).
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 agm078182811
data_agm078182811
_cell_length_a 3.55391
_cell_length_b 5.46256
_cell_length_c 6.99803
_cell_angle_alpha 90.02708
_cell_angle_beta 90.32675
_cell_angle_gamma 89.95928
_cell_volume 135.85355
_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 0.94689 0.15331 0.49886 1.00000
Na2 Na 0.43941 0.84615 0.99911 1.00000
Ga1 Ga 0.90221 0.31187 0.00064 1.00000
Ga2 Ga 0.40961 0.68757 0.50095 1.00000
H1 H 0.09313 0.17909 0.18177 1.00000
H2 H 0.08269 0.17752 0.81839 1.00000
H3 H 0.58452 0.82390 0.31860 1.00000
H4 H 0.59602 0.82097 0.68267 1.00000
H5 H 0.96911 0.59935 0.99991 1.00000
H6 H 0.47640 0.40027 0.49911 1.00000
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