Pr15Mg2Rh5
Alexandria ALEXAlex-ID: agm007985508 · Space group: R3m (#160)
Basic Information
Formula
Pr15Mg2Rh5
Alex-ID
agm007985508
Elements
3
Sites
44
Space group
R3m (#160)
Crystal system
trigonal
Volume
1,307.16
ų
Cell a
15.8143
Å
Cell b
15.8143
Å
Cell c
15.8143
Å
α angle
37.38
°
β angle
37.38
°
γ angle
37.38
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr15Mg2Rh5
Pr
30.00 · 68.2%
Mg
4.00 · 9.1%
Rh
10.00 · 22.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4000
eV/atom
Corrected total energy
-241.0118
eV
Raw total energy
-241.0118
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
46.0150
Total magnetisation
-0.0003
μB
Additional Information
Prototype ID
A2B5C15_2_spg160
Decomposition
Pr15Mg2Rh5
Computed at
2025-01-01 16:54:35
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007985508).
Reference
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
BibTeX
@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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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007985508
data_agm007985508
_cell_length_a 15.81432
_cell_length_b 15.81432
_cell_length_c 15.81432
_cell_angle_alpha 37.38214
_cell_angle_beta 37.38214
_cell_angle_gamma 37.38214
_cell_volume 1307.15514
_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 0.67889 0.06147 0.67889 1.00000
Pr2 Pr 0.67889 0.67889 0.06147 1.00000
Pr3 Pr 0.06147 0.67889 0.67889 1.00000
Pr4 Pr 0.82847 0.21472 0.82847 1.00000
Pr5 Pr 0.82847 0.82847 0.21472 1.00000
Pr6 Pr 0.21472 0.82847 0.82847 1.00000
Pr7 Pr 0.67659 0.29134 0.67659 1.00000
Pr8 Pr 0.67659 0.67659 0.29134 1.00000
Pr9 Pr 0.29134 0.67659 0.67659 1.00000
Pr10 Pr 0.52138 0.15344 0.52138 1.00000
Pr11 Pr 0.52138 0.52138 0.15344 1.00000
Pr12 Pr 0.15344 0.52138 0.52138 1.00000
Pr13 Pr 0.20421 0.57819 0.20421 1.00000
Pr14 Pr 0.20421 0.20421 0.57819 1.00000
Pr15 Pr 0.57819 0.20421 0.20421 1.00000
Pr16 Pr 0.38237 0.00694 0.38237 1.00000
Pr17 Pr 0.38237 0.38237 0.00694 1.00000
Pr18 Pr 0.00694 0.38237 0.38237 1.00000
Pr19 Pr 0.23996 0.86481 0.23996 1.00000
Pr20 Pr 0.23996 0.23996 0.86481 1.00000
Pr21 Pr 0.86481 0.23996 0.23996 1.00000
Pr22 Pr 0.91783 0.29341 0.91783 1.00000
Pr23 Pr 0.91783 0.91783 0.29341 1.00000
Pr24 Pr 0.29341 0.91783 0.91783 1.00000
Pr25 Pr 0.05963 0.43936 0.05963 1.00000
Pr26 Pr 0.05963 0.05963 0.43936 1.00000
Pr27 Pr 0.43936 0.05963 0.05963 1.00000
Pr28 Pr 0.88582 0.88582 0.88582 1.00000
Pr29 Pr 0.73577 0.73577 0.73577 1.00000
Pr30 Pr 0.47747 0.47747 0.47747 1.00000
Mg1 Mg 0.55940 0.87757 0.55940 1.00000
Mg2 Mg 0.55940 0.55940 0.87757 1.00000
Mg3 Mg 0.87757 0.55940 0.55940 1.00000
Mg4 Mg 0.60722 0.60722 0.60722 1.00000
Rh1 Rh 0.36747 0.79973 0.36747 1.00000
Rh2 Rh 0.36747 0.36747 0.79973 1.00000
Rh3 Rh 0.79973 0.36747 0.36747 1.00000
Rh4 Rh 0.06560 0.62840 0.06560 1.00000
Rh5 Rh 0.06560 0.06560 0.62840 1.00000
Rh6 Rh 0.62840 0.06560 0.06560 1.00000
Rh7 Rh 0.91226 0.48306 0.91226 1.00000
Rh8 Rh 0.91226 0.91226 0.48306 1.00000
Rh9 Rh 0.48306 0.91226 0.91226 1.00000
Rh10 Rh 0.99952 0.99952 0.99952 1.00000
