Basic Information
Formula
Th3Pd5
MP-ID
mp-30839
Elements
2
Sites
8
Density
11.4532
g/cm³
Volume
178.07
ų
Cell a
7.7016
Å
Cell b
7.7016
Å
Cell c
3.4666
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
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 |
|---|---|---|---|
| 23.10 | 3.8508 | 21.8 | (2,-1,-1,0) |
| 25.70 | 3.4666 | 18.4 | (0,0,0,1) |
| 26.73 | 3.3349 | 10.0 | (2,0,-2,0) |
| 29.03 | 3.0759 | 1.8 | (1,0,-1,1) |
| 34.82 | 2.5764 | 100.0 | (2,-1,-1,1) |
| 35.61 | 2.5210 | 40.4 | (3,-1,-2,0) |
| 37.42 | 2.4033 | 19.6 | (2,0,-2,1) |
| 40.58 | 2.2233 | 44.9 | (3,0,-3,0) |
| 44.43 | 2.0388 | 26.9 | (3,-1,-2,1) |
| 48.65 | 1.8715 | 6.6 | (3,0,-3,1) |
| 49.26 | 1.8499 | 2.6 | (4,-1,-3,0) |
| 52.82 | 1.7333 | 12.3 | (0,0,0,2) |
| 54.52 | 1.6832 | 11.4 | (4,-2,-2,1) |
| 55.08 | 1.6675 | 3.9 | (4,0,-4,0) |
| 56.38 | 1.6320 | 3.9 | (4,-1,-3,1) |
| 58.39 | 1.5806 | 4.0 | (2,-1,-1,2) |
| 60.17 | 1.5380 | 2.2 | (2,0,-2,2) |
| 60.51 | 1.5302 | 10.6 | (5,-2,-3,0) |
| 61.73 | 1.5027 | 11.3 | (4,0,-4,1) |
| 65.33 | 1.4283 | 14.2 | (3,-1,-2,2) |
| 66.83 | 1.3999 | 6.5 | (3,2,-5,1) |
| 66.83 | 1.3999 | 12.9 | (5,-2,-3,1) |
| 68.66 | 1.3670 | 18.9 | (3,0,-3,2) |
| 70.12 | 1.3420 | 12.3 | (5,-1,-4,1) |
Energy Properties
Formation Energy/atom
-0.57946
eV/atom
Energy/atom
-42.48297
eV/atom
Energy above Hull
0.2877
eV/atom
Uncorrected Energy
-6.5915
eV/atom
Volume/atom
22.26
ų
c/a Ratio
0.4501
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
79.566
GPa
GVRH
21.272
GPa
Young's Modulus E
58.594
GPa
Poisson Ratio ν
0.377
Pugh Ratio K/G
3.740
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.655
Lame λ
65.385
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.625
Element Family
4d-TM
Solute Fraction
0.375
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6550
Homogeneous Poisson ν
0.3770
Debye Temperature
215.1
K
Sound Velocity
1,537.9
m/s
Homogeneity
0.3770
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30839
Reference Citation
The crystal structure and related material properties of Th3Pd5 were obtained from the Materials Project database (MP-ID: mp-30839, 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_Th3Pd5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70164369
_cell_length_b 7.70164369
_cell_length_c 3.46655200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th3Pd5
_chemical_formula_sum 'Th3 Pd5'
_cell_volume 178.07182421
_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
Th Th0 1 0.72862600 0.00000000 0.00000000 1.0
Th Th1 1 0.27137400 0.27137400 0.00000000 1.0
Th Th2 1 0.00000000 0.72862600 0.00000000 1.0
Pd Pd3 1 0.33333300 0.66666700 0.00000000 1.0
Pd Pd4 1 0.66666700 0.33333300 0.00000000 1.0
Pd Pd5 1 0.35947500 0.00000000 0.50000000 1.0
Pd Pd6 1 0.64052500 0.64052500 0.50000000 1.0
Pd Pd7 1 0.00000000 0.35947500 0.50000000 1.0
