NaGaAsH
Alexandria ALEXAlex-ID: agm005191867 · Space group: P6_3mc (#186)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD_1561_spg186
NaGaAsH
2022-07-10 12:37:57.026386
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005191867).
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 agm005191867
data_agm005191867
_cell_length_a 4.00567
_cell_length_b 4.00567
_cell_length_c 10.90547
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 151.53888
_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 0.33333 0.66667 0.92695 1.00000
Na2 Na 0.66667 0.33333 0.42695 1.00000
Ga1 Ga 0.00000 0.00000 0.15131 1.00000
Ga2 Ga 0.00000 0.00000 0.65131 1.00000
As1 As 0.66667 0.33333 0.73413 1.00000
As2 As 0.33333 0.66667 0.23413 1.00000
H1 H 0.00000 0.00000 0.49991 1.00000
H2 H 0.00000 0.00000 0.99991 1.00000
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