Pr8P11Pd18
Alexandria ALEXAlex-ID: agm008290126 · Space group: P-6m2 (#187)
Basic Information
Formula
Pr8P11Pd18
Alex-ID
agm008290126
Elements
3
Sites
74
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
1,362.22
ų
Cell a
19.5037
Å
Cell b
19.5037
Å
Cell c
4.1351
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr8P11Pd18
Pr
16.00 · 21.6%
P
22.00 · 29.7%
Pd
36.00 · 48.6%
Energy & Stability
Energy above hull
0.0082
eV/atom
Formation energy
-0.9715
eV/atom
Corrected total energy
-454.3913
eV
Raw total energy
-454.3913
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
34.8985
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
A8B11C18_0_spg187
Decomposition
PrPPd Pr7P12Pd17 Pr8PPd24
Computed at
2024-12-09 10:03:49
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: agm008290126).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008290126
data_agm008290126
_cell_length_a 19.50370
_cell_length_b 19.50370
_cell_length_c 4.13508
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00050
_cell_volume 1362.21774
_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 0.47522 0.95011 0.00000 1.00000
Pr2 Pr 0.04989 0.52478 0.00000 1.00000
Pr3 Pr 0.47521 0.52479 0.00000 1.00000
Pr4 Pr 0.26031 0.52031 0.00000 1.00000
Pr5 Pr 0.47969 0.73969 0.00000 1.00000
Pr6 Pr 0.26030 0.73970 0.00000 1.00000
Pr7 Pr 0.78002 0.55972 0.50000 1.00000
Pr8 Pr 0.44028 0.21998 0.50000 1.00000
Pr9 Pr 0.78005 0.21995 0.50000 1.00000
Pr10 Pr 0.78204 0.78473 0.50000 1.00000
Pr11 Pr 0.21526 0.99700 0.50000 1.00000
Pr12 Pr 0.00300 0.78474 0.50000 1.00000
Pr13 Pr 0.00304 0.21794 0.50000 1.00000
Pr14 Pr 0.78206 0.99696 0.50000 1.00000
Pr15 Pr 0.21527 0.21796 0.50000 1.00000
Pr16 Pr 0.00011 0.99989 0.50000 1.00000
P1 P 0.33343 0.66657 0.50000 1.00000
P2 P 0.14345 0.28654 0.00000 1.00000
P3 P 0.71346 0.85655 0.00000 1.00000
P4 P 0.14342 0.85658 0.00000 1.00000
P5 P 0.54517 0.66808 0.50000 1.00000
P6 P 0.33191 0.87680 0.50000 1.00000
P7 P 0.12320 0.66809 0.50000 1.00000
P8 P 0.12323 0.45483 0.50000 1.00000
P9 P 0.54517 0.87677 0.50000 1.00000
P10 P 0.33192 0.45483 0.50000 1.00000
P11 P 0.54232 0.08429 0.50000 1.00000
P12 P 0.91571 0.45768 0.50000 1.00000
P13 P 0.54231 0.45769 0.50000 1.00000
P14 P 0.93029 0.28238 0.00000 1.00000
P15 P 0.71760 0.64754 0.00000 1.00000
P16 P 0.35246 0.28240 0.00000 1.00000
P17 P 0.35247 0.06975 0.00000 1.00000
P18 P 0.93025 0.64753 0.00000 1.00000
P19 P 0.71762 0.06971 0.00000 1.00000
P20 P 0.92900 0.85767 0.00000 1.00000
P21 P 0.14233 0.07100 0.00000 1.00000
P22 P 0.92902 0.07098 0.00000 1.00000
Pd1 Pd 0.71357 0.42679 0.00000 1.00000
Pd2 Pd 0.57321 0.28643 0.00000 1.00000
Pd3 Pd 0.71358 0.28642 0.00000 1.00000
Pd4 Pd 0.63102 0.70722 0.00000 1.00000
Pd5 Pd 0.29277 0.92349 0.00000 1.00000
Pd6 Pd 0.07651 0.70723 0.00000 1.00000
Pd7 Pd 0.07654 0.36897 0.00000 1.00000
Pd8 Pd 0.63103 0.92346 0.00000 1.00000
Pd9 Pd 0.29278 0.36898 0.00000 1.00000
Pd10 Pd 0.97610 0.37215 0.50000 1.00000
Pd11 Pd 0.62783 0.60360 0.50000 1.00000
Pd12 Pd 0.39640 0.37217 0.50000 1.00000
Pd13 Pd 0.39640 0.02393 0.50000 1.00000
Pd14 Pd 0.97607 0.60360 0.50000 1.00000
Pd15 Pd 0.62785 0.02390 0.50000 1.00000
Pd16 Pd 0.18519 0.37005 0.50000 1.00000
Pd17 Pd 0.62995 0.81481 0.50000 1.00000
Pd18 Pd 0.18516 0.81484 0.50000 1.00000
Pd19 Pd 0.40457 0.80884 0.50000 1.00000
Pd20 Pd 0.19116 0.59543 0.50000 1.00000
Pd21 Pd 0.40456 0.59544 0.50000 1.00000
Pd22 Pd 0.07265 0.14493 0.00000 1.00000
Pd23 Pd 0.85507 0.92735 0.00000 1.00000
Pd24 Pd 0.07262 0.92738 0.00000 1.00000
Pd25 Pd 0.87823 0.36843 0.00000 1.00000
Pd26 Pd 0.63157 0.50944 0.00000 1.00000
Pd27 Pd 0.49056 0.36843 0.00000 1.00000
Pd28 Pd 0.49056 0.12178 0.00000 1.00000
Pd29 Pd 0.87822 0.50944 0.00000 1.00000
Pd30 Pd 0.63157 0.12177 0.00000 1.00000
Pd31 Pd 0.60906 0.21774 0.50000 1.00000
Pd32 Pd 0.78226 0.39094 0.50000 1.00000
Pd33 Pd 0.60905 0.39095 0.50000 1.00000
Pd34 Pd 0.85680 0.71330 0.00000 1.00000
Pd35 Pd 0.28670 0.14320 0.00000 1.00000
Pd36 Pd 0.85684 0.14316 0.00000 1.00000
