Basic Information
Formula
TaPd2
MP-ID
mp-30835
Elements
2
Sites
3
Density
13.9764
g/cm³
Volume
46.79
ų
Cell a
2.8787
Å
Cell b
3.8495
Å
Cell c
4.8574
Å
α Angle
113.36
°
β Angle
107.18
°
γ Angle
90.03
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 21.04 | 4.2221 | 15.8 | (0,0,1) |
| 25.43 | 3.5032 | 8.8 | (0,1,-1) |
| 25.43 | 3.5021 | 8.7 | (0,1,0) |
| 32.86 | 2.7255 | 4.7 | (1,0,0) |
| 32.88 | 2.7239 | 4.7 | (1,0,-1) |
| 39.06 | 2.3059 | 100.0 | (1,-1,0) |
| 39.08 | 2.3049 | 99.9 | (1,1,-1) |
| 39.66 | 2.2725 | 95.8 | (0,1,-2) |
| 39.68 | 2.2717 | 95.7 | (0,1,1) |
| 42.84 | 2.1110 | 2.0 | (0,0,2) |
| 44.76 | 2.0246 | 2.4 | (1,-1,1) |
| 44.79 | 2.0235 | 2.4 | (1,1,0) |
| 44.80 | 2.0229 | 2.4 | (1,-1,-1) |
| 44.81 | 2.0226 | 2.4 | (1,1,-2) |
| 45.02 | 2.0135 | 66.7 | (1,0,1) |
| 45.07 | 2.0116 | 66.5 | (1,0,-2) |
| 47.22 | 1.9247 | 58.1 | (0,2,-1) |
| 52.22 | 1.7516 | 1.6 | (0,2,-2) |
| 52.24 | 1.7511 | 1.6 | (0,2,0) |
| 59.79 | 1.5468 | 1.2 | (0,1,-3) |
| 59.81 | 1.5463 | 1.2 | (0,1,2) |
| 63.88 | 1.4573 | 1.0 | (1,0,2) |
| 63.94 | 1.4560 | 1.0 | (1,0,-3) |
| 64.77 | 1.4393 | 22.4 | (2,0,-1) |
Energy Properties
Formation Energy/atom
-0.45241
eV/atom
Energy/atom
-31.95665
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.9567
eV/atom
Volume/atom
15.60
ų
c/a Ratio
1.6874
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
205.117
GPa
GVRH
73.846
GPa
Young's Modulus E
197.801
GPa
Poisson Ratio ν
0.339
Pugh Ratio K/G
2.778
Vickers Hardness Est.
4.497
GPa
Ductility
Brittle
Anisotropy
1.734
Lame λ
155.886
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.667
Element Family
4d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.7340
Homogeneous Poisson ν
0.3390
Debye Temperature
307.4
K
Sound Velocity
2,580.7
m/s
Homogeneity
0.3390
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30835
Reference Citation
The crystal structure and related material properties of TaPd2 were obtained from the Materials Project database (MP-ID: mp-30835, 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_TaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87867774
_cell_length_b 3.84945966
_cell_length_c 4.85740826
_cell_angle_alpha 113.35696411
_cell_angle_beta 107.17593770
_cell_angle_gamma 90.02623328
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaPd2
_chemical_formula_sum 'Ta1 Pd2'
_cell_volume 46.78608668
_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 0.33486346 0.33485892 0.66959812 1.0
Pd Pd2 1 0.66513654 0.66514108 0.33040188 1.0
