Basic Information
Formula
PaPd7Pt
MP-ID
mp-3251128
Elements
3
Sites
9
Density
13.3777
g/cm³
Volume
145.36
ų
Cell a
6.3220
Å
Cell b
6.3220
Å
Cell c
6.2699
Å
α Angle
96.09
°
β Angle
96.09
°
γ Angle
142.13
°
Space Group
Fmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oF
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 |
|---|---|---|---|
| 14.81 | 5.9800 | 2.5 | (1,-1,0) |
| 14.95 | 5.9248 | 9.2 | (0,0,1) |
| 21.11 | 4.2089 | 2.1 | (1,-1,1) |
| 24.13 | 3.6880 | 3.6 | (1,0,-1) |
| 30.17 | 2.9624 | 1.9 | (0,0,2) |
| 32.21 | 2.7794 | 4.8 | (2,-1,-1) |
| 32.21 | 2.7794 | 1.6 | (1,-2,0) |
| 32.34 | 2.7682 | 1.7 | (1,0,-2) |
| 38.88 | 2.3161 | 33.3 | (2,-1,-2) |
| 38.88 | 2.3161 | 100.0 | (1,-2,2) |
| 44.15 | 2.0514 | 23.3 | (1,1,-1) |
| 45.51 | 1.9933 | 21.3 | (3,-3,0) |
| 45.95 | 1.9750 | 20.7 | (0,0,3) |
| 46.87 | 1.9385 | 1.2 | (1,1,-2) |
| 48.17 | 1.8893 | 1.1 | (3,-3,1) |
| 49.99 | 1.8246 | 1.5 | (2,-1,-3) |
| 63.91 | 1.4566 | 1.0 | (2,-1,-4) |
| 65.27 | 1.4296 | 14.4 | (4,-2,-1) |
| 65.62 | 1.4227 | 14.2 | (1,1,-4) |
| 66.67 | 1.4030 | 13.5 | (3,-3,3) |
| 77.67 | 1.2293 | 13.1 | (3,0,-3) |
| 77.67 | 1.2293 | 4.4 | (0,3,0) |
| 79.62 | 1.2041 | 16.4 | (5,-4,-2) |
| 80.28 | 1.1959 | 16.0 | (2,-1,-5) |
Energy Properties
Formation Energy/atom
-0.54658
eV/atom
Energy/atom
-32.66512
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.6651
eV/atom
Volume/atom
16.15
ų
c/a Ratio
0.9918
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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 · 0.778
Element Family
N/A
Solute Fraction
0.222
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.631
Family
Pd-rich Multi-Component
Matrix Element
Pd · 0.778
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251128
Reference Citation
The crystal structure and related material properties of PaPd7Pt were obtained from the Materials Project database (MP-ID: mp-3251128, 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_PaPd7Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32202366
_cell_length_b 6.32202342
_cell_length_c 6.26991028
_cell_angle_alpha 96.09405427
_cell_angle_beta 96.09405488
_cell_angle_gamma 142.13213226
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaPd7Pt
_chemical_formula_sum 'Pa1 Pd7 Pt1'
_cell_volume 145.36028079
_cell_formula_units_Z 1
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
Pa Pa0 1 0.99999776 0.00000224 1.00000000 1.0
Pd Pd1 1 0.33279323 0.66720777 1.00000000 1.0
Pd Pd2 1 0.33313988 0.99968292 0.33282280 1.0
Pd Pd3 1 0.99936195 0.33151143 0.33087338 1.0
Pd Pd4 1 0.66783246 0.66867898 0.33651144 1.0
Pd Pd5 1 0.33132202 0.33216854 0.66348956 1.0
Pd Pd6 1 0.66848857 0.00063805 0.66912662 1.0
Pd Pd7 1 0.00031708 0.66686012 0.66717720 1.0
Pt Pt8 1 0.66674907 0.33325193 0.00000000 1.0
