Li3Pd
Traditional Materials TRAMP-ID: mp-976281 · Space group: I4/mmm (#139)
Basic Information
Formula
Li3Pd
MP-ID
mp-976281
Elements
2
Sites
4
Density
3.5539
g/cm³
Volume
59.45
ų
Cell a
4.7116
Å
Cell b
4.7116
Å
Cell c
4.7116
Å
α Angle
130.28
°
β Angle
130.28
°
γ Angle
72.96
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.48 | 3.7885 | 30.3 | (1,1,-1) |
| 25.37 | 3.5106 | 100.0 | (1,0,-1) |
| 31.95 | 2.8012 | 27.4 | (1,-1,0) |
| 40.03 | 2.2524 | 42.1 | (2,0,-1) |
| 42.45 | 2.1297 | 24.8 | (2,1,-2) |
| 45.81 | 1.9807 | 14.3 | (1,-1,1) |
| 48.03 | 1.8943 | 6.2 | (2,2,-2) |
| 52.10 | 1.7553 | 13.5 | (2,0,-2) |
| 53.09 | 1.7251 | 25.4 | (2,-1,-1) |
| 58.85 | 1.5692 | 9.3 | (2,2,-3) |
| 64.22 | 1.4504 | 14.1 | (3,0,-2) |
| 66.00 | 1.4154 | 6.5 | (3,2,-3) |
| 66.79 | 1.4006 | 4.5 | (2,-2,0) |
| 68.54 | 1.3690 | 8.3 | (3,1,-3) |
| 71.87 | 1.3137 | 5.0 | (3,-1,-1) |
| 72.69 | 1.3009 | 4.9 | (2,-1,-2) |
| 75.25 | 1.2628 | 1.1 | (3,3,-3) |
| 75.96 | 1.2527 | 4.3 | (2,-2,1) |
| 80.81 | 1.1894 | 10.4 | (3,-1,-2) |
| 82.42 | 1.1702 | 3.5 | (3,0,-3) |
| 84.05 | 1.1516 | 6.7 | (4,1,-3) |
| 84.08 | 1.1513 | 4.7 | (3,3,-4) |
| 86.40 | 1.1262 | 4.4 | (4,0,-2) |
Energy Properties
Formation Energy/atom
-0.27536
eV/atom
Energy/atom
-7.80550
eV/atom
Energy above Hull
0.0030
eV/atom
Uncorrected Energy
-3.0303
eV/atom
Volume/atom
14.86
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 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
0.719
Family
Binary Alloy
Matrix Element
Li · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976281
Reference Citation
The crystal structure and related material properties of Li3Pd were obtained from the Materials Project database (MP-ID: mp-976281, 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_Li3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71163441
_cell_length_b 4.71163441
_cell_length_c 4.71163441
_cell_angle_alpha 130.28125357
_cell_angle_beta 130.28125357
_cell_angle_gamma 72.95753344
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Pd
_chemical_formula_sum 'Li3 Pd1'
_cell_volume 59.45419953
_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
Li Li0 1 0.75000000 0.25000000 0.50000000 1.0
Li Li1 1 0.25000000 0.75000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1.0
