Na2NbGaH8
Alexandria ALEXAlex-ID: agm007259902 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1964_spg5
NaH NaNbH6 NaGaH4 NbH2
2024-02-08 22:41:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007259902).
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 agm007259902
data_agm007259902
_cell_length_a 5.40560
_cell_length_b 5.70321
_cell_length_c 5.70518
_cell_angle_alpha 64.79787
_cell_angle_beta 78.94773
_cell_angle_gamma 79.08989
_cell_volume 155.04071
_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 0.38417 0.35417 0.33993 1.00000
Na2 Na 0.69958 0.66116 0.64520 1.00000
Nb1 Nb 0.54174 0.02555 0.97459 1.00000
Ga1 Ga 0.04168 0.96967 0.03021 1.00000
H1 H 0.86847 0.96293 0.78754 1.00000
H2 H 0.21528 0.21188 0.03789 1.00000
H3 H 0.76723 0.21110 0.03770 1.00000
H4 H 0.04114 0.70047 0.29852 1.00000
H5 H 0.60253 0.67167 0.06195 1.00000
H6 H 0.31666 0.96291 0.78862 1.00000
H7 H 0.47965 0.93711 0.32876 1.00000
H8 H 0.54186 0.33132 0.66911 1.00000
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