Pr3(B3Ir4)2
Alexandria ALEXAlex-ID: agm008197834 · Space group: Fmmm (#69)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B6C8_0_spg69
Pr2B4Ir5 PrIr3 Pr2(B2Ir3)3
2024-09-25 15:42:18.001485
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008197834).
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 agm008197834
data_agm008197834
_cell_length_a 10.04384
_cell_length_b 9.14853
_cell_length_c 5.73022
_cell_angle_alpha 81.41432
_cell_angle_beta 64.24395
_cell_angle_gamma 34.34173
_cell_volume 243.71831
_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 0.00000 0.00000 0.00000 1.00000
Pr2 Pr 0.81730 0.81730 0.18270 1.00000
Pr3 Pr 0.18270 0.18270 0.81730 1.00000
B1 B 0.48461 0.17006 0.82994 1.00000
B2 B 0.51539 0.82994 0.17006 1.00000
B3 B 0.82994 0.51539 0.48461 1.00000
B4 B 0.66780 0.33220 0.66780 1.00000
B5 B 0.17006 0.48461 0.51539 1.00000
B6 B 0.33220 0.66780 0.33220 1.00000
Ir1 Ir 0.58765 0.58765 0.41235 1.00000
Ir2 Ir 0.91468 0.91468 0.58532 1.00000
Ir3 Ir 0.41468 0.41468 0.08532 1.00000
Ir4 Ir 0.58532 0.58532 0.91468 1.00000
Ir5 Ir 0.41235 0.41235 0.58765 1.00000
Ir6 Ir 0.25000 0.25000 0.25000 1.00000
Ir7 Ir 0.08532 0.08532 0.41468 1.00000
Ir8 Ir 0.75000 0.75000 0.75000 1.00000
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