ZnPd3
Traditional Materials TRAMP-ID: mp-971909 · Space group: P6_3/mmc (#194)
Basic Information
Formula
ZnPd3
MP-ID
mp-971909
Elements
2
Sites
8
Density
10.9271
g/cm³
Volume
116.91
ų
Cell a
5.4982
Å
Cell b
5.4982
Å
Cell c
4.4657
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 27.38 | 3.2573 | 3.4 | (1,0,-1,1) |
| 27.38 | 3.2573 | 1.7 | (1,-1,0,1) |
| 32.57 | 2.7491 | 1.2 | (2,-1,-1,0) |
| 37.79 | 2.3808 | 24.2 | (2,0,-2,0) |
| 37.79 | 2.3808 | 12.1 | (2,-2,0,0) |
| 40.40 | 2.2329 | 40.1 | (0,0,0,2) |
| 43.06 | 2.1009 | 100.0 | (2,0,-2,1) |
| 43.06 | 2.1009 | 50.0 | (2,-2,0,1) |
| 56.50 | 1.6287 | 14.7 | (2,0,-2,2) |
| 56.50 | 1.6287 | 7.3 | (2,-2,0,2) |
| 68.23 | 1.3745 | 8.1 | (2,2,-4,0) |
| 68.23 | 1.3745 | 16.3 | (4,-2,-2,0) |
| 75.29 | 1.2622 | 9.1 | (0,2,-2,3) |
| 75.29 | 1.2622 | 18.3 | (2,0,-2,3) |
| 80.72 | 1.1904 | 1.3 | (0,4,-4,0) |
| 80.72 | 1.1904 | 1.3 | (4,0,-4,0) |
| 80.72 | 1.1904 | 1.3 | (4,-4,0,0) |
| 82.39 | 1.1705 | 9.6 | (2,2,-4,2) |
| 82.39 | 1.1705 | 9.6 | (2,-4,2,2) |
| 82.39 | 1.1705 | 9.6 | (4,-2,-2,2) |
| 84.17 | 1.1502 | 6.8 | (0,4,-4,1) |
| 84.17 | 1.1502 | 6.8 | (4,0,-4,1) |
| 84.17 | 1.1502 | 6.8 | (4,-4,0,1) |
| 87.34 | 1.1164 | 4.2 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
-0.31890
eV/atom
Energy/atom
-4.51874
eV/atom
Energy above Hull
0.0278
eV/atom
Uncorrected Energy
-19.7554
eV/atom
Volume/atom
14.61
ų
c/a Ratio
0.8122
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0095
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
KVRH
149.877
GPa
GVRH
0.619
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
242.128
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-10.392
Lame λ
149.464
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Pd · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-971909
Reference Citation
The crystal structure and related material properties of ZnPd3 were obtained from the Materials Project database (MP-ID: mp-971909, 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_ZnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49817213
_cell_length_b 5.49817259
_cell_length_c 4.46573522
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999106
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnPd3
_chemical_formula_sum 'Zn2 Pd6'
_cell_volume 116.91233670
_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
Zn Zn0 1 0.33333300 0.66666700 0.75000100 1.0
Zn Zn1 1 0.66666600 0.33333300 0.25000000 1.0
Pd Pd2 1 0.16833342 0.33666484 0.25000000 1.0
Pd Pd3 1 0.66333616 0.83166858 0.25000000 1.0
Pd Pd4 1 0.16833342 0.83166858 0.25000000 1.0
Pd Pd5 1 0.83166558 0.66333316 0.75000100 1.0
Pd Pd6 1 0.33666584 0.16833242 0.75000100 1.0
Pd Pd7 1 0.83166658 0.16833242 0.75000100 1.0
