Pm6NiSe3S2
Alexandria ALEXAlex-ID: agm041240171 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Pm2SeS PmNi Pm6NiSe5
2025-01-21 23:57:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm041240171).
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 agm041240171
data_agm041240171
_cell_length_a 7.12522
_cell_length_b 7.12522
_cell_length_c 7.19814
_cell_angle_alpha 80.41376
_cell_angle_beta 99.58624
_cell_angle_gamma 60.10658
_cell_volume 298.79074
_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
Pm1 Pm 0.40331 0.92380 0.73237 1.00000
Pm2 Pm 0.24946 0.75054 0.26492 1.00000
Pm3 Pm 0.59669 0.07620 0.26763 1.00000
Pm4 Pm 0.07620 0.59669 0.73237 1.00000
Pm5 Pm 0.75054 0.24946 0.73508 1.00000
Pm6 Pm 0.92380 0.40331 0.26763 1.00000
Ni1 Ni 0.00000 0.00000 0.50000 1.00000
Se1 Se 0.17117 0.17117 0.00000 1.00000
Se2 Se 0.82883 0.82883 0.00000 1.00000
Se3 Se 0.50000 0.50000 0.00000 1.00000
S1 S 0.33432 0.33432 0.50000 1.00000
S2 S 0.66568 0.66568 0.50000 1.00000
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