BaPm(ErSe2)4
Alexandria ALEXAlex-ID: agm004919082 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D8_5_spg160
Er3Se4 Pm5Se6 Ba(ErSe2)2 Er2Se3
2022-07-02 14:38:09.992818
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004919082).
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 agm004919082
data_agm004919082
_cell_length_a 8.54602
_cell_length_b 8.54602
_cell_length_c 8.64853
_cell_angle_alpha 60.39130
_cell_angle_beta 60.39130
_cell_angle_gamma 60.00000
_cell_volume 449.26116
_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
Ba1 Ba 0.37210 0.37210 0.88371 1.00000
Pm1 Pm 0.00211 0.00211 0.99366 1.00000
Er1 Er 0.62549 0.62549 0.12354 1.00000
Er2 Er 0.00134 0.49562 0.50171 1.00000
Er3 Er 0.49562 0.00134 0.50171 1.00000
Er4 Er 0.00134 0.00134 0.50171 1.00000
Se1 Se 0.23875 0.80018 0.72231 1.00000
Se2 Se 0.80018 0.23875 0.72231 1.00000
Se3 Se 0.23875 0.23875 0.72231 1.00000
Se4 Se 0.23123 0.23123 0.30632 1.00000
Se5 Se 0.75206 0.23161 0.26427 1.00000
Se6 Se 0.23161 0.75206 0.26427 1.00000
Se7 Se 0.75206 0.75206 0.26427 1.00000
Se8 Se 0.75737 0.75737 0.72789 1.00000
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