Basic Information
Formula
MnPd3
MP-ID
mp-31138
Elements
2
Sites
8
Density
10.3842
g/cm³
Volume
119.68
ų
Cell a
3.9215
Å
Cell b
3.9214
Å
Cell c
8.2591
Å
α Angle
103.70
°
β Angle
103.70
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 22.85 | 3.8912 | 8.0 | (0,0,2) |
| 23.39 | 3.8032 | 3.7 | (1,0,0) |
| 23.39 | 3.8032 | 3.7 | (0,1,0) |
| 23.40 | 3.8020 | 3.7 | (1,0,-1) |
| 23.40 | 3.8020 | 3.7 | (0,1,-1) |
| 28.52 | 3.1294 | 2.5 | (1,0,1) |
| 28.52 | 3.1294 | 2.5 | (0,1,1) |
| 28.54 | 3.1274 | 2.5 | (1,0,-2) |
| 28.54 | 3.1274 | 2.5 | (0,1,-2) |
| 32.28 | 2.7730 | 3.3 | (1,1,-1) |
| 32.29 | 2.7728 | 3.3 | (1,-1,0) |
| 36.85 | 2.4390 | 1.1 | (0,1,2) |
| 36.85 | 2.4390 | 1.0 | (1,0,2) |
| 36.88 | 2.4373 | 1.1 | (1,0,-3) |
| 36.88 | 2.4373 | 1.1 | (0,1,-3) |
| 39.90 | 2.2593 | 100.0 | (1,1,1) |
| 39.92 | 2.2582 | 99.9 | (1,-1,-2) |
| 39.92 | 2.2581 | 99.9 | (1,-1,2) |
| 39.94 | 2.2572 | 99.7 | (1,1,-3) |
| 46.31 | 1.9607 | 64.6 | (2,0,-1) |
| 46.31 | 1.9607 | 64.6 | (0,2,-1) |
| 46.69 | 1.9456 | 63.0 | (0,0,4) |
| 67.56 | 1.3865 | 20.1 | (2,2,-2) |
| 67.57 | 1.3864 | 20.1 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-0.22894
eV/atom
Energy/atom
-6.40435
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.2839
eV/atom
Volume/atom
14.96
ų
c/a Ratio
2.1061
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
10.1661
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.084950
μB/ų
Elastic Properties
KVRH
146.973
GPa
GVRH
53.987
GPa
Young's Modulus E
144.293
GPa
Poisson Ratio ν
0.336
Pugh Ratio K/G
2.722
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.309
Lame λ
110.982
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Pd · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31138
Reference Citation
The crystal structure and related material properties of MnPd3 were obtained from the Materials Project database (MP-ID: mp-31138, 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_MnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92145494
_cell_length_b 3.92143944
_cell_length_c 8.25914370
_cell_angle_alpha 103.69569251
_cell_angle_beta 103.69596961
_cell_angle_gamma 89.99723401
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnPd3
_chemical_formula_sum 'Mn2 Pd6'
_cell_volume 119.67592599
_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
Mn Mn0 1 0.12374683 0.12374429 0.24775886 1.0
Mn Mn1 1 0.87625565 0.87625307 0.75224405 1.0
Pd Pd2 1 0.37462915 0.37463075 0.74941863 1.0
Pd Pd3 1 0.62537504 0.62537038 0.25058114 1.0
Pd Pd4 1 0.49996396 0.99997728 -0.00000587 1.0
Pd Pd5 1 0.99996949 0.49996377 -0.00000487 1.0
Pd Pd6 1 0.75009792 0.24995915 0.50000355 1.0
Pd Pd7 1 0.24996094 0.75009930 0.50000452 1.0
