Na6GaAs3
Alexandria ALEXAlex-ID: agm005259069 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_111_spg2
Na6GaAs3
2024-10-06 05:26:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259069).
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 agm005259069
data_agm005259069
_cell_length_a 8.19645
_cell_length_b 8.25813
_cell_length_c 17.33973
_cell_angle_alpha 94.27755
_cell_angle_beta 95.08138
_cell_angle_gamma 119.69686
_cell_volume 1005.95649
_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 0.02429 0.82981 0.06582 1.00000
Na2 Na 0.16853 0.97765 0.43185 1.00000
Na3 Na 0.10235 0.57949 0.19604 1.00000
Na4 Na 0.05003 0.23301 0.30196 1.00000
Na5 Na 0.22958 0.73062 0.55769 1.00000
Na6 Na 0.21837 0.43171 0.69748 1.00000
Na7 Na 0.45161 0.97034 0.30466 1.00000
Na8 Na 0.25255 0.37727 0.50048 1.00000
Na9 Na 0.31764 0.52041 0.05871 1.00000
Na10 Na 0.29227 0.15859 0.80094 1.00000
Na11 Na 0.63016 0.87870 0.00016 1.00000
Na12 Na 0.63904 0.75969 0.80334 1.00000
Na13 Na 0.36871 0.24711 0.19488 1.00000
Na14 Na 0.37670 0.12711 0.99793 1.00000
Na15 Na 0.71579 0.84852 0.19730 1.00000
Na16 Na 0.68983 0.48615 0.93981 1.00000
Na17 Na 0.75524 0.62959 0.49761 1.00000
Na18 Na 0.55643 0.03667 0.69337 1.00000
Na19 Na 0.78931 0.57506 0.30068 1.00000
Na20 Na 0.95774 0.77389 0.69647 1.00000
Na21 Na 0.77781 0.27587 0.44070 1.00000
Na22 Na 0.90518 0.42684 0.80254 1.00000
Na23 Na 0.83947 0.02909 0.56634 1.00000
Na24 Na 0.98321 0.17644 0.93270 1.00000
Ga1 Ga 0.29435 0.79495 0.87321 1.00000
Ga2 Ga 0.45619 0.62673 0.37362 1.00000
Ga3 Ga 0.55171 0.38012 0.62453 1.00000
Ga4 Ga 0.71305 0.21149 0.12489 1.00000
As1 As 0.01212 0.82288 0.88086 1.00000
As2 As 0.15217 0.61530 0.37936 1.00000
As3 As 0.41243 0.91669 0.12972 1.00000
As4 As 0.30933 0.50663 0.88143 1.00000
As5 As 0.23944 0.09420 0.61704 1.00000
As6 As 0.55889 0.68304 0.62786 1.00000
As7 As 0.44895 0.32376 0.37030 1.00000
As8 As 0.76839 0.91262 0.38112 1.00000
As9 As 0.69813 0.49985 0.11685 1.00000
As10 As 0.59507 0.08975 0.86848 1.00000
As11 As 0.85568 0.39148 0.61892 1.00000
As12 As 0.99535 0.18359 0.11742 1.00000
