Pr23Cd4Ru7
Alexandria ALEXAlex-ID: agm005222254 · Space group: P6_3mc (#186)
Basic Information
Formula
Pr23Cd4Ru7
Alex-ID
agm005222254
Elements
3
Sites
68
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
1,987.61
ų
Cell a
10.0746
Å
Cell b
10.0746
Å
Cell c
22.6122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr23Cd4Ru7
Pr
46.00 · 67.6%
Cd
8.00 · 11.8%
Ru
14.00 · 20.6%
Energy & Stability
Energy above hull
0.0012
eV/atom
Formation energy
-0.2281
eV/atom
Corrected total energy
-372.8225
eV
Raw total energy
-372.8224
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
67.1461
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
A4B7C23_0_spg186
Decomposition
Pr4CdRu Pr7Ru3
Computed at
2023-01-01 22:41:51.617680
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: agm005222254).
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 agm005222254
data_agm005222254
_cell_length_a 10.07463
_cell_length_b 10.07463
_cell_length_c 22.61218
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1987.61228
_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 0.12699 0.87301 0.36387 1.00000
Pr2 Pr 0.74602 0.87301 0.36387 1.00000
Pr3 Pr 0.12699 0.25398 0.36387 1.00000
Pr4 Pr 0.87301 0.12699 0.86387 1.00000
Pr5 Pr 0.25398 0.12699 0.86387 1.00000
Pr6 Pr 0.87301 0.74602 0.86387 1.00000
Pr7 Pr 0.20500 0.79500 0.21785 1.00000
Pr8 Pr 0.59000 0.79500 0.21785 1.00000
Pr9 Pr 0.20500 0.41000 0.21785 1.00000
Pr10 Pr 0.79500 0.20500 0.71785 1.00000
Pr11 Pr 0.41000 0.20500 0.71785 1.00000
Pr12 Pr 0.79500 0.59000 0.71785 1.00000
Pr13 Pr 0.20695 0.79305 0.05270 1.00000
Pr14 Pr 0.58611 0.79305 0.05270 1.00000
Pr15 Pr 0.20695 0.41389 0.05270 1.00000
Pr16 Pr 0.79305 0.20695 0.55270 1.00000
Pr17 Pr 0.41389 0.20695 0.55270 1.00000
Pr18 Pr 0.79305 0.58611 0.55270 1.00000
Pr19 Pr 0.20634 0.79366 0.51004 1.00000
Pr20 Pr 0.58731 0.79366 0.51004 1.00000
Pr21 Pr 0.20634 0.41269 0.51004 1.00000
Pr22 Pr 0.79366 0.20634 0.01004 1.00000
Pr23 Pr 0.41269 0.20634 0.01004 1.00000
Pr24 Pr 0.79366 0.58731 0.01004 1.00000
Pr25 Pr 0.54030 0.45970 0.41513 1.00000
Pr26 Pr 0.91940 0.45970 0.41513 1.00000
Pr27 Pr 0.54030 0.08060 0.41513 1.00000
Pr28 Pr 0.45970 0.54030 0.91513 1.00000
Pr29 Pr 0.08060 0.54030 0.91513 1.00000
Pr30 Pr 0.45970 0.91940 0.91513 1.00000
Pr31 Pr 0.54048 0.45952 0.14441 1.00000
Pr32 Pr 0.91904 0.45952 0.14441 1.00000
Pr33 Pr 0.54048 0.08096 0.14441 1.00000
Pr34 Pr 0.45952 0.54048 0.64441 1.00000
Pr35 Pr 0.08096 0.54048 0.64441 1.00000
Pr36 Pr 0.45952 0.91904 0.64441 1.00000
Pr37 Pr 0.33333 0.66667 0.35359 1.00000
Pr38 Pr 0.66667 0.33333 0.85359 1.00000
Pr39 Pr 0.00000 0.00000 0.50047 1.00000
Pr40 Pr 0.00000 0.00000 0.00047 1.00000
Pr41 Pr 0.79342 0.20658 0.27988 1.00000
Pr42 Pr 0.41317 0.20658 0.27988 1.00000
Pr43 Pr 0.79342 0.58683 0.27988 1.00000
Pr44 Pr 0.20658 0.79342 0.77988 1.00000
Pr45 Pr 0.58683 0.79342 0.77988 1.00000
Pr46 Pr 0.20658 0.41317 0.77988 1.00000
Cd1 Cd 0.89417 0.10583 0.13742 1.00000
Cd2 Cd 0.21167 0.10583 0.13742 1.00000
Cd3 Cd 0.89417 0.78833 0.13742 1.00000
Cd4 Cd 0.10583 0.89417 0.63742 1.00000
Cd5 Cd 0.78833 0.89417 0.63742 1.00000
Cd6 Cd 0.10583 0.21167 0.63742 1.00000
Cd7 Cd 0.00000 0.00000 0.24997 1.00000
Cd8 Cd 0.00000 0.00000 0.74997 1.00000
Ru1 Ru 0.48328 0.51672 0.28958 1.00000
Ru2 Ru 0.03344 0.51672 0.28958 1.00000
Ru3 Ru 0.48328 0.96656 0.28958 1.00000
Ru4 Ru 0.51672 0.48328 0.78958 1.00000
Ru5 Ru 0.96656 0.48328 0.78958 1.00000
Ru6 Ru 0.51672 0.03344 0.78958 1.00000
Ru7 Ru 0.85347 0.14653 0.43837 1.00000
Ru8 Ru 0.29306 0.14653 0.43837 1.00000
Ru9 Ru 0.85347 0.70694 0.43837 1.00000
Ru10 Ru 0.14653 0.85347 0.93837 1.00000
Ru11 Ru 0.70694 0.85347 0.93837 1.00000
Ru12 Ru 0.14653 0.29306 0.93837 1.00000
Ru13 Ru 0.33333 0.66667 0.13170 1.00000
Ru14 Ru 0.66667 0.33333 0.63170 1.00000
