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Mg3Pd

Traditional Materials TRA

MP-ID: mp-1079229 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
Mg3Pd
MP-ID
mp-1079229
Elements
2
Sites
8
Density
3.8548
g/cm³
Volume
154.50
ų
Cell a
4.6351
Å
Cell b
4.6351
Å
Cell c
8.3047
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.01
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

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
21.40 4.1524 75.6 (0,0,0,2)
22.14 4.0142 18.8 (1,-1,0,0)
22.15 4.0139 37.5 (1,0,-1,0)
24.63 3.6141 26.2 (1,-1,0,-1)
24.63 3.6141 26.2 (1,-1,0,1)
24.63 3.6139 26.2 (1,0,-1,-1)
24.63 3.6139 26.2 (0,1,-1,-1)
24.63 3.6139 52.4 (1,0,-1,1)
38.86 2.3175 100.0 (2,-1,-1,0)
38.86 2.3173 50.0 (1,1,-2,0)
39.55 2.2789 26.3 (1,-1,0,-3)
39.55 2.2789 26.3 (1,-1,0,3)
39.55 2.2788 26.3 (1,0,-1,-3)
39.55 2.2788 26.3 (0,1,-1,-3)
39.55 2.2788 26.3 (0,1,-1,3)
39.55 2.2788 26.3 (1,0,-1,3)
43.59 2.0762 14.2 (0,0,0,4)
44.79 2.0237 10.5 (2,-1,-1,-2)
44.79 2.0237 21.0 (1,-2,1,2)
44.79 2.0237 10.5 (2,-1,-1,2)
44.79 2.0236 10.5 (1,1,-2,-2)
44.79 2.0236 10.5 (1,1,-2,2)
45.18 2.0071 2.8 (2,-2,0,0)
45.18 2.0069 5.5 (2,0,-2,0)
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Energy Properties

Formation Energy/atom
-0.37571
eV/atom
Energy/atom
-2.89354
eV/atom
Energy above Hull
0.0230
eV/atom
Uncorrected Energy
-9.2508
eV/atom
Volume/atom
19.31
ų
c/a Ratio
1.7917

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 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
0.871
Family
Mg-based Alloy
Matrix Element
Mg · 0.750

Related Tasks

Related computation task IDs (2)
aaadszff aaaelbxp

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079229
Reference Citation

The crystal structure and related material properties of Mg3Pd were obtained from the Materials Project database (MP-ID: mp-1079229, 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_Mg3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63505795
_cell_length_b   4.63505795
_cell_length_c   8.30472560
_cell_angle_alpha   90.00000183
_cell_angle_beta   90.00005094
_cell_angle_gamma   120.00549257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Pd
_chemical_formula_sum   'Mg6 Pd2'
_cell_volume   154.50488527
_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
  Mg  Mg0  1  0.99996252  0.00003748  0.75000000  1.0
  Mg  Mg1  1  0.00003748  0.99996252  0.25000000  1.0
  Mg  Mg2  1  0.66666396  0.33333704  0.07605767  1.0
  Mg  Mg3  1  0.33333604  0.66666296  0.92394233  1.0
  Mg  Mg4  1  0.33333704  0.66666396  0.57605767  1.0
  Mg  Mg5  1  0.66666296  0.33333604  0.42394233  1.0
  Pd  Pd6  1  0.66665560  0.33334440  0.74999900  1.0
  Pd  Pd7  1  0.33334440  0.66665560  0.24999900  1.0
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