Er3Pu(TlSe2)4
Alexandria ALEXAlex-ID: agm004723391 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_70_spg166
ErTlSe2 PuTlSe2
2023-02-05 07:35:39.270603
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004723391).
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 agm004723391
data_agm004723391
_cell_length_a 8.35650
_cell_length_b 9.13444
_cell_length_c 8.35634
_cell_angle_alpha 117.22728
_cell_angle_beta 120.00064
_cell_angle_gamma 90.00000
_cell_volume 469.01451
_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
Er1 Er 0.50000 0.50000 0.00000 1.00000
Er2 Er 0.50000 0.50000 0.50000 1.00000
Er3 Er 0.00000 0.50000 0.50000 1.00000
Pu1 Pu 0.00000 0.50000 0.00000 1.00000
Tl1 Tl 0.50000 0.00000 0.00000 1.00000
Tl2 Tl 0.50000 0.00000 0.50000 1.00000
Tl3 Tl 0.00000 0.00000 0.00000 1.00000
Tl4 Tl 0.00000 0.00000 0.50000 1.00000
Se1 Se 0.23710 0.70335 0.96647 1.00000
Se2 Se 0.23705 0.70333 0.47410 1.00000
Se3 Se 0.26585 0.29783 0.53170 1.00000
Se4 Se 0.72936 0.70335 0.96647 1.00000
Se5 Se 0.27064 0.29665 0.03353 1.00000
Se6 Se 0.73415 0.70217 0.46830 1.00000
Se7 Se 0.76295 0.29667 0.52590 1.00000
Se8 Se 0.76290 0.29665 0.03353 1.00000
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