Pm3PaIn3Se8
Alexandria ALEXAlex-ID: agm004691237 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D8_25_spg166
Pm2Se3 PaSe2 In InSe
2023-02-12 23:07:28.602661
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004691237).
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 agm004691237
data_agm004691237
_cell_length_a 8.47398
_cell_length_b 8.47394
_cell_length_c 9.17204
_cell_angle_alpha 117.52847
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00015
_cell_volume 482.36299
_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 0.50000 0.00000 0.50000 1.00000
Pm2 Pm 0.50000 0.50000 0.50000 1.00000
Pm3 Pm 0.00000 0.50000 0.50000 1.00000
Pa1 Pa 0.00000 0.00000 0.50000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
In2 In 0.00000 0.50000 0.00000 1.00000
In3 In 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.26209 0.52418 0.28650 1.00000
Se2 Se 0.73791 0.47582 0.71350 1.00000
Se3 Se 0.76907 0.53814 0.29151 1.00000
Se4 Se 0.23093 0.46186 0.70849 1.00000
Se5 Se 0.76907 0.02221 0.29153 1.00000
Se6 Se 0.23093 0.97779 0.70847 1.00000
Se7 Se 0.25315 0.02221 0.29153 1.00000
Se8 Se 0.74685 0.97779 0.70847 1.00000
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