FeNi12P2PbSe16
Alexandria ALEXAlex-ID: agm011103340 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D12E16_0_spg121
FePSe NiSe2 Ni3Se4 Ni2P PbSe
2024-06-05 14:36:52.025950
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011103340).
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 agm011103340
data_agm011103340
_cell_length_a 9.44175
_cell_length_b 9.44175
_cell_length_c 9.44287
_cell_angle_alpha 70.15004
_cell_angle_beta 70.15004
_cell_angle_gamma 108.72080
_cell_volume 647.89941
_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
Fe1 Fe 0.99996 0.99996 0.00013 1.00000
Ni1 Ni 0.24562 0.24562 0.51988 1.00000
Ni2 Ni 0.24806 0.50568 0.74307 1.00000
Ni3 Ni 0.50568 0.24806 0.74307 1.00000
Ni4 Ni 0.23459 0.75432 0.00007 1.00000
Ni5 Ni 0.75150 0.49428 0.25740 1.00000
Ni6 Ni 0.00885 0.75174 0.74238 1.00000
Ni7 Ni 0.76501 0.76501 0.48027 1.00000
Ni8 Ni 0.24844 0.99090 0.25745 1.00000
Ni9 Ni 0.99090 0.24844 0.25745 1.00000
Ni10 Ni 0.75432 0.23459 0.00007 1.00000
Ni11 Ni 0.75174 0.00885 0.74238 1.00000
Ni12 Ni 0.49428 0.75150 0.25740 1.00000
P1 P 0.49996 0.99997 0.50002 1.00000
P2 P 0.99997 0.49996 0.50002 1.00000
Pb1 Pb 0.50009 0.50009 0.00004 1.00000
Se1 Se 0.49849 0.49849 0.29681 1.00000
Se2 Se 0.50498 0.74640 0.50124 1.00000
Se3 Se 0.74640 0.50498 0.50124 1.00000
Se4 Se 0.20473 0.50138 0.00022 1.00000
Se5 Se 0.75229 0.25342 0.24133 1.00000
Se6 Se 0.99351 0.49469 0.75871 1.00000
Se7 Se 0.79514 0.79514 0.70311 1.00000
Se8 Se 0.24769 0.00643 0.49898 1.00000
Se9 Se 0.00643 0.24769 0.49898 1.00000
Se10 Se 0.50138 0.20473 0.00022 1.00000
Se11 Se 0.49469 0.99351 0.75871 1.00000
Se12 Se 0.25342 0.75229 0.24133 1.00000
Se13 Se 0.25731 0.25731 0.75846 1.00000
Se14 Se 0.98438 0.74270 0.99989 1.00000
Se15 Se 0.01546 0.01546 0.24192 1.00000
Se16 Se 0.74270 0.98438 0.99989 1.00000
