Dy6P19Ru30
Alexandria ALEXAlex-ID: agm009616643 · Space group: P-6 (#174)
Basic Information
Formula
Dy6P19Ru30
Alex-ID
agm009616643
Elements
3
Sites
55
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
798.67
ų
Cell a
15.4225
Å
Cell b
15.4225
Å
Cell c
3.8773
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Dy6P19Ru30
Dy
6.00 · 10.9%
P
19.00 · 34.5%
Ru
30.00 · 54.5%
Energy & Stability
Energy above hull
0.0079
eV/atom
Formation energy
-0.7890
eV/atom
Corrected total energy
-452.0818
eV
Raw total energy
-452.0818
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.1487
Total magnetisation
0.0002
μB
Additional Information
Prototype ID
A6B19C30_0_spg143
Decomposition
Dy2P7Ru12 Dy(PRu)2 P2Ru
Computed at
2024-08-24 23:45:04.009730
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: agm009616643).
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 agm009616643
data_agm009616643
_cell_length_a 15.42254
_cell_length_b 15.42254
_cell_length_c 3.87726
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 798.67072
_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
Dy1 Dy 0.96120 0.72700 0.00003 1.00000
Dy2 Dy 0.56786 0.62920 0.50000 1.00000
Dy3 Dy 0.37080 0.93866 0.50000 1.00000
Dy4 Dy 0.06134 0.43214 0.50000 1.00000
Dy5 Dy 0.76580 0.03880 0.00003 1.00000
Dy6 Dy 0.27300 0.23420 0.00003 1.00000
P1 P 0.23143 0.96070 0.00000 1.00000
P2 P 0.11610 0.10128 0.50000 1.00000
P3 P 0.09758 0.70114 0.50001 1.00000
P4 P 0.89872 0.01482 0.50000 1.00000
P5 P 0.80358 0.59543 0.50004 1.00000
P6 P 0.21563 0.56577 0.00001 1.00000
P7 P 0.53158 0.08027 0.00001 1.00000
P8 P 0.79184 0.19642 0.50004 1.00000
P9 P 0.98518 0.88390 0.50000 1.00000
P10 P 0.29886 0.39644 0.50001 1.00000
P11 P 0.60356 0.90242 0.50001 1.00000
P12 P 0.03930 0.27073 0.00000 1.00000
P13 P 0.91973 0.45130 0.00001 1.00000
P14 P 0.40457 0.20816 0.50004 1.00000
P15 P 0.35014 0.78437 0.00001 1.00000
P16 P 0.43423 0.64986 0.00001 1.00000
P17 P 0.66667 0.33333 0.49974 1.00000
P18 P 0.54870 0.46842 0.00001 1.00000
P19 P 0.72927 0.76857 0.00000 1.00000
Ru1 Ru 0.73908 0.87333 0.50000 1.00000
Ru2 Ru 0.44002 0.37317 0.50002 1.00000
Ru3 Ru 0.89426 0.28465 0.00002 1.00000
Ru4 Ru 0.24645 0.06753 0.50001 1.00000
Ru5 Ru 0.71535 0.60962 0.00002 1.00000
Ru6 Ru 0.93315 0.55998 0.50002 1.00000
Ru7 Ru 0.44064 0.76306 0.50001 1.00000
Ru8 Ru 0.68766 0.23023 0.99999 1.00000
Ru9 Ru 0.20520 0.79615 0.00000 1.00000
Ru10 Ru 0.39038 0.10574 0.00002 1.00000
Ru11 Ru 0.89016 0.90937 1.00000 1.00000
Ru12 Ru 0.09063 0.98078 1.00000 1.00000
Ru13 Ru 0.64060 0.46324 0.50001 1.00000
Ru14 Ru 0.01922 0.10984 1.00000 1.00000
Ru15 Ru 0.93247 0.17892 0.50001 1.00000
Ru16 Ru 0.82108 0.75355 0.50001 1.00000
Ru17 Ru 0.12667 0.86576 0.50000 1.00000
Ru18 Ru 0.53676 0.17736 0.50001 1.00000
Ru19 Ru 0.82264 0.35940 0.50001 1.00000
Ru20 Ru 0.32242 0.55936 0.50001 1.00000
Ru21 Ru 0.51569 0.92150 0.00001 1.00000
Ru22 Ru 0.23694 0.67758 0.50001 1.00000
Ru23 Ru 0.62683 0.06685 0.50002 1.00000
Ru24 Ru 0.76977 0.45742 0.99999 1.00000
Ru25 Ru 0.20385 0.40905 0.00000 1.00000
Ru26 Ru 0.40581 0.48431 0.00001 1.00000
Ru27 Ru 0.54258 0.31234 0.99999 1.00000
Ru28 Ru 0.13424 0.26092 0.50000 1.00000
Ru29 Ru 0.59095 0.79480 0.00000 1.00000
Ru30 Ru 0.07850 0.59419 0.00001 1.00000
