Basic Information
Formula
Pr2PPd14
MP-ID
mp-3295639
Elements
3
Sites
34
Density
10.6118
g/cm³
Volume
564.17
ų
Cell a
8.8944
Å
Cell b
8.8944
Å
Cell c
7.1313
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.41 | 7.1313 | 3.5 | (0,0,1) |
| 14.08 | 6.2893 | 1.1 | (1,1,0) |
| 31.82 | 2.8127 | 5.1 | (3,1,0) |
| 34.27 | 2.6165 | 66.4 | (3,1,1) |
| 38.16 | 2.3585 | 100.0 | (2,2,2) |
| 38.62 | 2.3313 | 73.4 | (3,2,1) |
| 39.23 | 2.2965 | 35.4 | (1,0,3) |
| 39.53 | 2.2797 | 97.4 | (3,0,2) |
| 40.57 | 2.2236 | 25.7 | (4,0,0) |
| 40.57 | 2.2236 | 20.7 | (1,1,3) |
| 42.59 | 2.1228 | 11.3 | (4,0,1) |
| 43.15 | 2.0964 | 19.6 | (3,3,0) |
| 43.15 | 2.0964 | 25.1 | (2,0,3) |
| 43.85 | 2.0648 | 34.5 | (4,1,1) |
| 44.40 | 2.0405 | 8.3 | (2,1,3) |
| 45.08 | 2.0113 | 2.4 | (3,3,1) |
| 47.46 | 1.9158 | 28.9 | (4,2,1) |
| 47.98 | 1.8963 | 2.8 | (2,2,3) |
| 52.46 | 1.7443 | 1.0 | (5,1,0) |
| 52.70 | 1.7369 | 1.8 | (4,2,2) |
| 53.06 | 1.7260 | 1.7 | (5,0,1) |
| 56.57 | 1.6269 | 7.7 | (2,1,4) |
| 57.93 | 1.5918 | 1.3 | (5,0,2) |
| 58.72 | 1.5723 | 7.7 | (4,4,0) |
Energy Properties
Formation Energy/atom
-0.53483
eV/atom
Energy/atom
-23.43226
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.4323
eV/atom
Volume/atom
16.59
ų
c/a Ratio
0.8018
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0037
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.824
Element Family
N/A
Solute Fraction
0.176
Interstitial Fraction
0.059
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.636
Family
Interstitial Alloy
Matrix Element
Pd · 0.824
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295639
Reference Citation
The crystal structure and related material properties of Pr2PPd14 were obtained from the Materials Project database (MP-ID: mp-3295639, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Pr2PPd14
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89443960
_cell_length_b 8.89443960
_cell_length_c 7.13132815
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2PPd14
_chemical_formula_sum 'Pr4 P2 Pd28'
_cell_volume 564.16689945
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.00000000 0.93433892 1.0
Pr Pr1 1 0.00000000 0.50000000 0.06566108 1.0
Pr Pr2 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.50000000 1.0
P P4 1 0.50000000 0.00000000 0.44734671 1.0
P P5 1 0.00000000 0.50000000 0.55265329 1.0
Pd Pd6 1 0.33628267 0.83628267 0.61210834 1.0
Pd Pd7 1 0.33628267 0.16371733 0.61210834 1.0
Pd Pd8 1 0.66371733 0.83628267 0.61210834 1.0
Pd Pd9 1 0.66371733 0.16371733 0.61210834 1.0
Pd Pd10 1 0.16371733 0.66371733 0.38789166 1.0
Pd Pd11 1 0.16371733 0.33628267 0.38789166 1.0
Pd Pd12 1 0.83628267 0.66371733 0.38789166 1.0
Pd Pd13 1 0.83628267 0.33628267 0.38789166 1.0
Pd Pd14 1 0.50000000 0.77211784 0.25843213 1.0
Pd Pd15 1 0.50000000 0.22788216 0.25843213 1.0
Pd Pd16 1 0.27211784 0.00000000 0.25843213 1.0
Pd Pd17 1 0.72788216 0.00000000 0.25843213 1.0
Pd Pd18 1 0.00000000 0.72788216 0.74156787 1.0
Pd Pd19 1 0.00000000 0.27211784 0.74156787 1.0
Pd Pd20 1 0.22788216 0.50000000 0.74156787 1.0
Pd Pd21 1 0.77211784 0.50000000 0.74156787 1.0
Pd Pd22 1 0.50000000 0.34784847 0.85643584 1.0
Pd Pd23 1 0.50000000 0.65215153 0.85643584 1.0
Pd Pd24 1 0.84784847 0.00000000 0.85643584 1.0
Pd Pd25 1 0.15215153 0.00000000 0.85643584 1.0
Pd Pd26 1 0.00000000 0.15215153 0.14356416 1.0
Pd Pd27 1 0.00000000 0.84784847 0.14356416 1.0
Pd Pd28 1 0.65215153 0.50000000 0.14356416 1.0
Pd Pd29 1 0.34784847 0.50000000 0.14356416 1.0
Pd Pd30 1 0.25000000 0.75000000 0.00000000 1.0
Pd Pd31 1 0.25000000 0.25000000 0.00000000 1.0
Pd Pd32 1 0.75000000 0.75000000 0.00000000 1.0
Pd Pd33 1 0.75000000 0.25000000 0.00000000 1.0
