Basic Information
Formula
TaPd3
MP-ID
mp-30836
Elements
2
Sites
4
Density
13.6123
g/cm³
Volume
61.02
ų
Cell a
3.9043
Å
Cell b
3.9043
Å
Cell c
4.8627
Å
α Angle
113.67
°
β Angle
113.67
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 22.21 | 4.0031 | 4.1 | (0,0,1) |
| 25.38 | 3.5092 | 3.0 | (0,1,-1) |
| 25.38 | 3.5092 | 3.0 | (1,0,-1) |
| 25.38 | 3.5092 | 3.0 | (1,0,0) |
| 25.38 | 3.5092 | 3.0 | (0,1,0) |
| 32.43 | 2.7607 | 1.6 | (1,1,-1) |
| 32.43 | 2.7607 | 1.6 | (1,-1,0) |
| 39.66 | 2.2727 | 50.0 | (1,1,-2) |
| 39.66 | 2.2727 | 50.0 | (1,-1,1) |
| 39.66 | 2.2727 | 100.0 | (1,1,0) |
| 45.31 | 2.0015 | 34.1 | (0,0,2) |
| 46.52 | 1.9521 | 31.6 | (2,0,-1) |
| 46.52 | 1.9521 | 31.6 | (0,2,-1) |
| 66.96 | 1.3975 | 10.5 | (0,2,-3) |
| 66.96 | 1.3975 | 10.5 | (2,0,-3) |
| 66.96 | 1.3975 | 10.5 | (2,0,1) |
| 66.96 | 1.3975 | 10.5 | (0,2,1) |
| 67.90 | 1.3804 | 10.1 | (2,2,-2) |
| 67.90 | 1.3804 | 10.1 | (2,-2,0) |
| 79.84 | 1.2014 | 6.4 | (1,1,-4) |
| 79.84 | 1.2014 | 6.4 | (1,-1,3) |
| 79.84 | 1.2014 | 12.8 | (1,-1,-3) |
| 81.60 | 1.1798 | 6.1 | (1,3,-3) |
| 81.60 | 1.1798 | 6.1 | (1,-3,2) |
Energy Properties
Formation Energy/atom
-0.47368
eV/atom
Energy/atom
-29.84198
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.8420
eV/atom
Volume/atom
15.25
ų
c/a Ratio
1.2455
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
210.488
GPa
GVRH
86.887
GPa
Young's Modulus E
229.133
GPa
Poisson Ratio ν
0.319
Pugh Ratio K/G
2.423
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.736
Lame λ
152.563
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-30836
Reference Citation
The crystal structure and related material properties of TaPd3 were obtained from the Materials Project database (MP-ID: mp-30836, 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_TaPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90425166
_cell_length_b 3.90425113
_cell_length_c 4.86273001
_cell_angle_alpha 113.66877885
_cell_angle_beta 113.66864931
_cell_angle_gamma 89.99998776
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPd3
_chemical_formula_sum 'Ta1 Pd3'
_cell_volume 61.01939311
_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
Ta Ta0 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd1 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd2 1 0.25000000 0.75000000 0.50000000 1.0
Pd Pd3 1 0.75000000 0.25000000 0.50000000 1.0
