MgPd5

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-977059 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

MgPd5

MP-ID

mp-977059

Elements

Sites

Density

10.1509

g/cm³

Volume

91.02

Å³

Cell a

4.5107

Cell b

4.8277

Cell c

4.8274

α Angle

59.98

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.68	4.5107	10.4	(1,0,-1,0)
21.25	4.1812	9.2	(0,1,-1,1)
21.26	4.1800	9.2	(0,1,-1,0)
21.26	4.1798	9.2	(0,0,0,1)
29.12	3.0664	7.5	(1,1,-2,1)
29.13	3.0660	7.5	(1,1,-2,0)
29.13	3.0659	7.5	(1,0,-1,1)
37.25	2.4138	25.5	(0,2,-2,1)
37.25	2.4137	25.5	(0,1,-1,2)
37.26	2.4130	25.6	(0,1,-1,-1)
39.98	2.2554	78.7	(2,0,-2,0)
42.47	2.1283	100.0	(1,2,-3,1)
42.48	2.1282	99.9	(1,1,-2,2)
42.49	2.1277	99.7	(1,1,-2,-1)
43.28	2.0906	1.2	(0,2,-2,2)
43.29	2.0900	1.2	(0,2,-2,0)
43.29	2.0899	1.2	(0,0,0,2)
45.71	1.9850	2.4	(2,1,-3,1)
45.71	1.9849	2.4	(2,1,-3,0)
45.71	1.9848	2.4	(2,0,-2,1)
47.96	1.8968	2.2	(1,2,-3,2)
47.97	1.8963	2.2	(1,2,-3,0)
47.98	1.8963	2.2	(1,0,-1,2)
55.78	1.6480	15.5	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-0.32924

eV/atom

Energy/atom

-4.91755

eV/atom

Energy above Hull

0.0030

eV/atom

Uncorrected Energy

-20.1327

eV/atom

Volume/atom

15.17

Å³

c/a Ratio

1.0702

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0006

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

140.050

GPa

G_VRH

44.646

GPa

Young's Modulus E

121.073

GPa

Poisson Ratio ν

0.356

Pugh Ratio K/G

3.137

Vickers Hardness Est.

1.844

GPa

Ductility

Brittle

Anisotropy

0.161

Lame λ

110.286

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

Score

0.710

Family

Binary Alloy

Matrix Element

Pd · 0.833

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1610

Homogeneous Poisson ν

0.3560

Debye Temperature

283.7

Sound Velocity

2,359.8

m/s

Homogeneity

0.3560

Related Tasks

Related computation task IDs (2)

aaacdpmy aaaempzy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977059

Reference Citation

The crystal structure and related material properties of MgPd5 were obtained from the Materials Project database (MP-ID: mp-977059, 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…

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Raw CIF Data

# generated using pymatgen
data_MgPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51070153
_cell_length_b   4.82767038
_cell_length_c   4.82738660
_cell_angle_alpha   59.97970021
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPd5
_chemical_formula_sum   'Mg1 Pd5'
_cell_volume   91.01972943
_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  0.50000000  0.66649680  0.33349421  1.0
  Pd  Pd1  1  -0.00000000  0.33140229  0.33325409  1.0
  Pd  Pd2  1  0.50000000  0.99991321  0.66675355  1.0
  Pd  Pd3  1  -0.00000000  0.66677533  0.66862798  1.0
  Pd  Pd4  1  0.00000000  0.00220822  0.99781799  1.0
  Pd  Pd5  1  0.50000000  0.33320415  0.00005218  1.0

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