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MgPd5

Traditional Materials TRA Elasticity Data ELA

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

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
Trigonal R
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 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)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

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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