NpSc2(InSe2)3
Alexandria ALEXAlex-ID: agm004637751 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
Np2Se3 Sc2Se3 In InSe
2022-06-29 01:32:07.393658
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004637751).
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 agm004637751
data_agm004637751
_cell_length_a 6.97092
_cell_length_b 6.97092
_cell_length_c 8.03115
_cell_angle_alpha 98.33240
_cell_angle_beta 98.33240
_cell_angle_gamma 119.91712
_cell_volume 323.77804
_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
Np1 Np 0.00000 0.00000 0.00000 1.00000
Sc1 Sc 0.33298 0.66702 0.00000 1.00000
Sc2 Sc 0.66702 0.33298 0.00000 1.00000
In1 In 0.16293 0.83707 0.50000 1.00000
In2 In 0.83707 0.16293 0.50000 1.00000
In3 In 0.50000 0.50000 0.50000 1.00000
Se1 Se 0.93204 0.58378 0.79625 1.00000
Se2 Se 0.71808 0.71808 0.20004 1.00000
Se3 Se 0.06796 0.41622 0.20375 1.00000
Se4 Se 0.58378 0.93204 0.79625 1.00000
Se5 Se 0.28192 0.28192 0.79996 1.00000
Se6 Se 0.41622 0.06796 0.20375 1.00000
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