Basic Information
Formula
Ti2Pd3
MP-ID
mp-30840
Elements
2
Sites
10
Density
8.9171
g/cm³
Volume
154.56
ų
Cell a
4.5981
Å
Cell b
4.7001
Å
Cell c
7.5281
Å
α Angle
108.19
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 12.38 | 7.1519 | 8.4 | (0,0,1) |
| 19.88 | 4.4652 | 6.1 | (0,1,-1) |
| 24.90 | 3.5759 | 4.4 | (0,0,2) |
| 27.85 | 3.2033 | 38.8 | (1,1,-1) |
| 33.10 | 2.7061 | 3.4 | (1,1,-2) |
| 36.78 | 2.4437 | 3.5 | (0,1,-3) |
| 36.78 | 2.4437 | 3.5 | (0,1,2) |
| 37.73 | 2.3840 | 10.4 | (0,0,3) |
| 38.30 | 2.3500 | 56.9 | (0,2,-1) |
| 39.18 | 2.2990 | 65.6 | (2,0,0) |
| 40.40 | 2.2326 | 1.3 | (0,2,-2) |
| 41.86 | 2.1579 | 100.0 | (1,1,-3) |
| 41.86 | 2.1579 | 100.0 | (1,1,2) |
| 43.24 | 2.0926 | 17.2 | (1,2,-1) |
| 44.32 | 2.0440 | 1.5 | (2,1,-1) |
| 46.99 | 1.9338 | 1.8 | (2,0,2) |
| 50.54 | 1.8061 | 1.1 | (1,2,-3) |
| 50.54 | 1.8061 | 1.1 | (1,2,1) |
| 54.83 | 1.6745 | 4.3 | (2,1,-3) |
| 54.86 | 1.6736 | 2.5 | (0,2,-4) |
| 54.86 | 1.6736 | 2.5 | (0,2,2) |
| 55.53 | 1.6549 | 6.9 | (2,0,3) |
| 55.95 | 1.6434 | 36.3 | (2,2,-1) |
| 58.71 | 1.5727 | 1.8 | (1,2,-4) |
Energy Properties
Formation Energy/atom
-0.61446
eV/atom
Energy/atom
-19.56584
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.5658
eV/atom
Volume/atom
15.46
ų
c/a Ratio
1.6372
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
154.553
GPa
GVRH
41.930
GPa
Young's Modulus E
115.358
GPa
Poisson Ratio ν
0.376
Pugh Ratio K/G
3.686
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.946
Lame λ
126.600
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.667
Family
Binary Alloy
Matrix Element
Pd · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30840
Reference Citation
The crystal structure and related material properties of Ti2Pd3 were obtained from the Materials Project database (MP-ID: mp-30840, 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_Ti2Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59806935
_cell_length_b 4.70005421
_cell_length_c 7.52805833
_cell_angle_alpha 108.19001076
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2Pd3
_chemical_formula_sum 'Ti4 Pd6'
_cell_volume 154.55998805
_cell_formula_units_Z 2
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 0.75000000 0.33628392 0.21527162 1.0
Ti Ti1 1 0.25000000 0.66371608 0.78472838 1.0
Ti Ti2 1 0.75000000 0.12101230 0.78472838 1.0
Ti Ti3 1 0.25000000 0.87898770 0.21527162 1.0
Pd Pd4 1 0.25000000 0.08889773 0.61077042 1.0
Pd Pd5 1 0.75000000 0.91110227 0.38922958 1.0
Pd Pd6 1 0.75000000 0.52187269 0.61077042 1.0
Pd Pd7 1 0.25000000 0.47812731 0.38922958 1.0
Pd Pd8 1 0.75000000 0.70214351 -0.00000000 1.0
Pd Pd9 1 0.25000000 0.29785649 0.00000000 1.0
