PrPd5
传统材料 TRAMP-ID: mp-1102877 · Space group: P6_322 (#182)
Basic Information
Formula
PrPd5
MP-ID
mp-1102877
Elements
2
Sites
12
Density
10.5041
g/cm³
Volume
212.78
ų
Cell a
5.1037
Å
Cell b
5.1046
Å
Cell c
9.4306
Å
α Angle
90.03
°
β Angle
90.00
°
γ Angle
119.99
°
Space Group
P6_322
Point Group
622
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 18.82 | 4.7153 | 1.3 | (0,0,0,2) |
| 22.21 | 4.0028 | 1.3 | (1,0,-1,-1) |
| 22.21 | 4.0019 | 1.4 | (1,0,-1,1) |
| 35.16 | 2.5523 | 20.8 | (1,1,-2,0) |
| 35.17 | 2.5518 | 10.4 | (2,-1,-1,0) |
| 36.46 | 2.4640 | 19.0 | (1,-2,1,1) |
| 36.46 | 2.4640 | 19.0 | (1,1,-2,-1) |
| 36.47 | 2.4634 | 38.0 | (1,1,-2,1) |
| 36.48 | 2.4632 | 19.0 | (2,-1,-1,-1) |
| 36.48 | 2.4632 | 19.0 | (2,-1,-1,1) |
| 38.17 | 2.3576 | 99.7 | (0,0,0,4) |
| 40.17 | 2.2451 | 100.0 | (1,1,-2,-2) |
| 40.18 | 2.2443 | 99.9 | (2,-1,-1,2) |
| 40.18 | 2.2441 | 99.9 | (1,1,-2,2) |
| 45.78 | 1.9820 | 19.8 | (1,1,-2,-3) |
| 45.80 | 1.9812 | 19.8 | (2,-1,-1,3) |
| 45.81 | 1.9809 | 9.9 | (1,-2,1,-3) |
| 45.81 | 1.9809 | 9.9 | (1,1,-2,3) |
| 52.85 | 1.7323 | 6.4 | (1,1,-2,-4) |
| 52.87 | 1.7317 | 6.4 | (2,-1,-1,4) |
| 52.88 | 1.7314 | 6.4 | (1,1,-2,4) |
| 61.07 | 1.5173 | 8.2 | (1,1,-2,-5) |
| 61.10 | 1.5168 | 8.2 | (2,-1,-1,5) |
| 61.11 | 1.5165 | 8.2 | (1,1,-2,5) |
Energy Properties
Formation Energy/atom
-0.46569
eV/atom
Energy/atom
-5.58150
eV/atom
Energy above Hull
0.0399
eV/atom
Uncorrected Energy
-5.5815
eV/atom
Volume/atom
17.73
ų
c/a Ratio
1.8478
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.606
Family
Binary Alloy
Matrix Element
Pd · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102877
Reference Citation
The crystal structure and related material properties of PrPd5 were obtained from the Materials Project database (MP-ID: mp-1102877, 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_PrPd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10365622
_cell_length_b 5.10462453
_cell_length_c 9.43055244
_cell_angle_alpha 90.03034940
_cell_angle_beta 90.00000301
_cell_angle_gamma 119.99372940
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrPd5
_chemical_formula_sum 'Pr2 Pd10'
_cell_volume 212.78467158
_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 0.66670300 0.33333600 0.24972600 1.0
Pr Pr1 1 0.33336700 0.66666400 0.75027400 1.0
Pd Pd2 1 0.67782400 0.00000000 0.50000000 1.0
Pd Pd3 1 0.32185500 0.32160800 0.50001200 1.0
Pd Pd4 1 0.00024700 0.67839200 0.49998800 1.0
Pd Pd5 1 0.32130900 0.00000000 0.00000000 1.0
Pd Pd6 1 0.67839600 0.67815600 0.00000100 1.0
Pd Pd7 1 0.00024000 0.32184400 0.99999900 1.0
Pd Pd8 1 0.66649700 0.33325700 0.75007400 1.0
Pd Pd9 1 0.33324000 0.66674300 0.24992600 1.0
Pd Pd10 1 0.00029400 0.00006800 0.75019300 1.0
Pd Pd11 1 0.00022700 0.99993200 0.24980700 1.0
