Pr4ErTm2
Alexandria ALEXAlex-ID: agm005874293 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_2695_spg43
ErTm2 Pr
2023-10-19 21:39:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005874293).
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 agm005874293
data_agm005874293
_cell_length_a 12.61822
_cell_length_b 12.61823
_cell_length_c 6.82596
_cell_angle_alpha 96.98434
_cell_angle_beta 96.98369
_cell_angle_gamma 150.27354
_cell_volume 474.52062
_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
Pr1 Pr 0.70991 0.17210 0.85915 1.00000
Pr2 Pr 0.17209 0.70989 0.35915 1.00000
Pr3 Pr 0.18606 0.79530 0.89609 1.00000
Pr4 Pr 0.79530 0.18605 0.39608 1.00000
Pr5 Pr 0.04115 0.15017 0.60425 1.00000
Pr6 Pr 0.56375 0.60173 0.14204 1.00000
Pr7 Pr 0.60173 0.56376 0.64204 1.00000
Pr8 Pr 0.15017 0.04115 0.10425 1.00000
Er1 Er 0.42099 0.67099 0.50012 1.00000
Er2 Er 0.67099 0.42100 0.00012 1.00000
Tm1 Tm 0.62168 0.30463 0.45175 1.00000
Tm2 Tm 0.91988 0.10292 0.04807 1.00000
Tm3 Tm 0.10292 0.91988 0.54807 1.00000
Tm4 Tm 0.30463 0.62169 0.95175 1.00000
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