TiPd3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-636328 · Space group: Pm-3m (#221)
Basic Information
Formula
TiPd3
MP-ID
mp-636328
Elements
2
Sites
4
Density
10.2956
g/cm³
Volume
59.21
ų
Cell a
3.8977
Å
Cell b
3.8977
Å
Cell c
3.8976
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 22.82 | 3.8977 | 11.5 | (1,0,0) |
| 22.82 | 3.8977 | 11.5 | (0,1,0) |
| 22.82 | 3.8976 | 11.5 | (0,0,1) |
| 32.49 | 2.7561 | 4.8 | (1,-1,0) |
| 32.49 | 2.7561 | 4.8 | (1,1,0) |
| 32.49 | 2.7561 | 4.8 | (1,0,1) |
| 32.49 | 2.7561 | 4.8 | (1,0,-1) |
| 32.49 | 2.7561 | 4.8 | (0,1,1) |
| 32.49 | 2.7561 | 4.8 | (0,1,-1) |
| 40.07 | 2.2503 | 100.0 | (1,-1,1) |
| 40.07 | 2.2503 | 100.0 | (1,-1,-1) |
| 40.07 | 2.2503 | 100.0 | (1,1,1) |
| 40.07 | 2.2503 | 100.0 | (1,1,-1) |
| 46.60 | 1.9489 | 64.1 | (2,0,0) |
| 46.60 | 1.9488 | 64.1 | (0,2,0) |
| 46.61 | 1.9488 | 64.1 | (0,0,2) |
| 52.50 | 1.7431 | 1.3 | (2,-1,0) |
| 52.50 | 1.7431 | 1.3 | (2,1,0) |
| 52.50 | 1.7431 | 1.3 | (2,0,1) |
| 52.50 | 1.7431 | 1.3 | (1,-2,0) |
| 52.50 | 1.7431 | 1.3 | (2,0,-1) |
| 52.50 | 1.7431 | 1.3 | (1,2,0) |
| 52.50 | 1.7431 | 1.3 | (0,2,1) |
| 52.50 | 1.7431 | 1.3 | (0,2,-1) |
Energy Properties
Formation Energy/atom
-0.64946
eV/atom
Energy/atom
-21.10424
eV/atom
Energy above Hull
0.0048
eV/atom
Uncorrected Energy
-21.1042
eV/atom
Volume/atom
14.80
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0008
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
179.376
GPa
GVRH
88.699
GPa
Young's Modulus E
228.443
GPa
Poisson Ratio ν
0.288
Pugh Ratio K/G
2.022
Vickers Hardness Est.
9.098
GPa
Ductility
Brittle
Anisotropy
0.393
Lame λ
120.243
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
0.718
Family
Binary Alloy
Matrix Element
Pd · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3930
Homogeneous Poisson ν
0.2880
Debye Temperature
396.8
K
Sound Velocity
3,273.5
m/s
Homogeneity
0.2880
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-636328
Reference Citation
The crystal structure and related material properties of TiPd3 were obtained from the Materials Project database (MP-ID: mp-636328, 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_TiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89771045
_cell_length_b 3.89767356
_cell_length_c 3.89760655
_cell_angle_alpha 89.99993973
_cell_angle_beta 89.99984947
_cell_angle_gamma 90.00027107
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPd3
_chemical_formula_sum 'Ti1 Pd3'
_cell_volume 59.21245027
_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
Ti Ti0 1 0.00000000 0.99999900 -0.00000000 1.0
Pd Pd1 1 0.00000000 0.50000100 0.50000000 1.0
Pd Pd2 1 0.50000000 0.00000100 0.50000000 1.0
Pd Pd3 1 0.50000000 0.49999900 -0.00000000 1.0
