Basic Information
Formula
HfPd3
MP-ID
mp-11453
Elements
2
Sites
16
Density
13.1247
g/cm³
Volume
251.90
ų
Cell a
5.6191
Å
Cell b
5.6191
Å
Cell c
9.2123
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
Yes
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 |
|---|---|---|---|
| 20.64 | 4.3029 | 3.1 | (1,0,-1,1) |
| 20.64 | 4.3029 | 1.6 | (1,-1,0,1) |
| 26.65 | 3.3452 | 6.5 | (1,0,-1,2) |
| 26.65 | 3.3452 | 3.3 | (1,-1,0,2) |
| 31.85 | 2.8096 | 5.1 | (2,-1,-1,0) |
| 34.54 | 2.5969 | 1.4 | (1,0,-1,3) |
| 36.94 | 2.4331 | 4.0 | (0,2,-2,0) |
| 36.94 | 2.4331 | 4.0 | (2,0,-2,0) |
| 36.94 | 2.4331 | 4.0 | (2,-2,0,0) |
| 38.26 | 2.3525 | 21.7 | (0,2,-2,1) |
| 38.26 | 2.3525 | 43.3 | (2,0,-2,1) |
| 39.11 | 2.3031 | 54.4 | (0,0,0,4) |
| 42.00 | 2.1514 | 50.0 | (0,2,-2,2) |
| 42.00 | 2.1514 | 100.0 | (2,0,-2,2) |
| 47.69 | 1.9071 | 11.5 | (0,2,-2,3) |
| 47.69 | 1.9071 | 23.0 | (2,0,-2,3) |
| 51.29 | 1.7811 | 1.9 | (2,-1,-1,4) |
| 53.66 | 1.7081 | 1.1 | (3,-1,-2,2) |
| 54.89 | 1.6726 | 2.5 | (0,2,-2,4) |
| 54.89 | 1.6726 | 5.0 | (2,0,-2,4) |
| 63.32 | 1.4689 | 9.8 | (2,0,-2,5) |
| 63.32 | 1.4689 | 4.9 | (2,-2,0,5) |
| 66.57 | 1.4048 | 11.2 | (2,2,-4,0) |
| 66.57 | 1.4048 | 11.2 | (2,-4,2,0) |
Energy Properties
Formation Energy/atom
-0.89647
eV/atom
Energy/atom
-29.40467
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.4047
eV/atom
Volume/atom
15.74
ų
c/a Ratio
1.6395
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
178.957
GPa
GVRH
84.487
GPa
Young's Modulus E
218.998
GPa
Poisson Ratio ν
0.296
Pugh Ratio K/G
2.118
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.092
Lame λ
122.632
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Pd · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11453
Reference Citation
The crystal structure and related material properties of HfPd3 were obtained from the Materials Project database (MP-ID: mp-11453, 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_HfPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61909437
_cell_length_b 5.61909498
_cell_length_c 9.21230751
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998436
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfPd3
_chemical_formula_sum 'Hf4 Pd12'
_cell_volume 251.90212172
_cell_formula_units_Z 4
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
Hf Hf0 1 0.66666700 0.33333300 0.75000000 1.0
Hf Hf1 1 0.33333300 0.66666700 0.25000000 1.0
Hf Hf2 1 -0.00000000 -0.00000000 0.50000000 1.0
Hf Hf3 1 0.00000000 0.00000000 -0.00000000 1.0
Pd Pd4 1 0.16896751 0.33793702 0.75000000 1.0
Pd Pd5 1 0.83103249 0.16896751 0.25000000 1.0
Pd Pd6 1 0.33793702 0.16896751 0.25000000 1.0
Pd Pd7 1 0.66206298 0.83103249 0.75000000 1.0
Pd Pd8 1 0.50000000 -0.00000000 -0.00000000 1.0
Pd Pd9 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd10 1 -0.00000000 0.50000000 0.50000000 1.0
Pd Pd11 1 0.00000000 0.50000000 -0.00000000 1.0
Pd Pd12 1 0.50000000 0.50000000 -0.00000000 1.0
Pd Pd13 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd14 1 0.83103249 0.66206298 0.25000000 1.0
Pd Pd15 1 0.16896751 0.83103249 0.75000000 1.0
