Na2GaPSe4
Alexandria ALEXAlex-ID: agm004765784 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_34_spg82
NaGa3Se5 Na2PSe3 NaGaSe2 P
2022-07-17 06:33:11.946657
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004765784).
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 agm004765784
data_agm004765784
_cell_length_a 6.93088
_cell_length_b 6.93088
_cell_length_c 6.93088
_cell_angle_alpha 86.83690
_cell_angle_beta 121.84271
_cell_angle_gamma 121.84271
_cell_volume 228.48796
_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 0.50000 0.75000 0.25000 1.00000
Na2 Na 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.50000 0.25000 0.75000 1.00000
P1 P 0.00000 0.50000 0.50000 1.00000
Se1 Se 0.54659 0.36509 0.42896 1.00000
Se2 Se 0.06387 0.18150 0.63491 1.00000
Se3 Se 0.93613 0.57104 0.11763 1.00000
Se4 Se 0.45341 0.88237 0.81850 1.00000
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