BaHo4ErSe8
Alexandria ALEXAlex-ID: agm004919086 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D8_5_spg160
Ho3Se4 Ba(ErSe2)2 Ba(HoSe2)2
2022-07-02 14:34:04.200170
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004919086).
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 agm004919086
data_agm004919086
_cell_length_a 8.57576
_cell_length_b 8.57576
_cell_length_c 8.56633
_cell_angle_alpha 59.96356
_cell_angle_beta 59.96356
_cell_angle_gamma 60.00000
_cell_volume 445.23156
_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 0.37525 0.37525 0.87426 1.00000
Ho1 Ho 0.62491 0.62491 0.12526 1.00000
Ho2 Ho 0.00167 0.49497 0.50168 1.00000
Ho3 Ho 0.49497 0.00167 0.50168 1.00000
Ho4 Ho 0.00167 0.00167 0.50168 1.00000
Er1 Er 0.00168 0.00168 0.99497 1.00000
Se1 Se 0.23174 0.80298 0.73355 1.00000
Se2 Se 0.80298 0.23174 0.73355 1.00000
Se3 Se 0.23174 0.23174 0.73355 1.00000
Se4 Se 0.23251 0.23251 0.30248 1.00000
Se5 Se 0.75787 0.22802 0.25624 1.00000
Se6 Se 0.22802 0.75787 0.25624 1.00000
Se7 Se 0.75787 0.75787 0.25624 1.00000
Se8 Se 0.75713 0.75713 0.72862 1.00000
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