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MgPd5

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976976 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula
MgPd5
MP-ID
mp-976976
Elements
2
Sites
6
Density
10.1518
g/cm³
Volume
91.01
ų
Cell a
4.8061
Å
Cell b
4.8061
Å
Cell c
5.3312
Å
α Angle
116.83
°
β Angle
63.17
°
γ Angle
120.00
°
Space Group
R32
Point Group
32
Crystal System
Trigonal
Bravais Lattice
hR
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)
2θd (Å)Ihkl
19.51 4.5496 13.2 (0,0,1)
22.33 3.9821 9.6 (1,-1,1)
22.33 3.9808 9.6 (0,1,0)
22.33 3.9808 9.6 (1,0,0)
25.05 3.5542 7.5 (0,1,-1)
25.05 3.5542 7.5 (1,0,1)
25.07 3.5520 7.5 (1,-1,0)
33.96 2.6400 2.6 (1,-1,2)
33.98 2.6382 2.5 (0,1,1)
33.98 2.6382 2.5 (1,0,-1)
37.42 2.4031 31.2 (1,1,0)
37.42 2.4030 31.3 (1,-2,1)
37.42 2.4030 31.3 (2,-1,1)
39.47 2.2831 5.5 (1,0,2)
39.49 2.2817 2.8 (1,-1,-1)
39.62 2.2748 100.0 (0,0,2)
42.53 2.1255 61.6 (1,-2,2)
42.53 2.1255 61.6 (2,-1,2)
42.54 2.1249 61.7 (1,1,1)
42.54 2.1249 61.7 (1,1,-1)
42.56 2.1242 61.5 (1,-2,0)
42.56 2.1242 61.5 (2,-1,0)
44.01 2.0575 1.4 (0,2,-1)
44.01 2.0575 1.4 (2,0,1)
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Energy Properties

Formation Energy/atom
-0.33221
eV/atom
Energy/atom
-4.92053
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.1357
eV/atom
Volume/atom
15.17
ų
c/a Ratio
1.1093

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
140.811
GPa
GVRH
37.371
GPa
Young's Modulus E
103.001
GPa
Poisson Ratio ν
0.378
Pugh Ratio K/G
3.768
Vickers Hardness Est.
0.523
GPa
Ductility
Brittle
Anisotropy
0.658
Lame λ
115.897
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.712
Family
Binary Alloy
Matrix Element
Pd · 0.833

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6580
Homogeneous Poisson ν
0.3780
Debye Temperature
260.4
K
Sound Velocity
2,165.4
m/s
Homogeneity
0.3780

Related Tasks

Related computation task IDs (1)
aaaelgor

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-976976
Reference Citation

The crystal structure and related material properties of MgPd5 were obtained from the Materials Project database (MP-ID: mp-976976, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_MgPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80605972
_cell_length_b   4.80606158
_cell_length_c   5.33117182
_cell_angle_alpha   116.83451637
_cell_angle_beta   63.16548383
_cell_angle_gamma   119.99748751
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd5
_chemical_formula_sum   'Mg1 Pd5'
_cell_volume   91.01136802
_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
  Mg  Mg0  1  0.83333057  0.49999757  0.50000000  1.0
  Pd  Pd1  1  0.33325221  0.66833445  0.00007167  1.0
  Pd  Pd2  1  0.00166645  0.99991721  0.99992833  1.0
  Pd  Pd3  1  0.50171800  0.83178923  0.49518787  1.0
  Pd  Pd4  1  0.16512423  0.16838500  0.50481013  1.0
  Pd  Pd5  1  0.66490655  0.33157355  0.00000000  1.0
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