Na2GePd3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201057 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Na2GePd3

MP-ID

mp-3201057

Elements

Sites

Density

6.9637

g/cm³

Volume

104.41

Å³

Cell a

5.0517

Cell b

5.0517

Cell c

5.0517

α Angle

66.77

β Angle

66.77

γ Angle

66.77

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
19.94	4.4525	100.0	(1,0,0)
22.80	3.9010	52.1	(1,1,1)
23.93	3.7179	2.9	(1,1,0)
35.92	2.5003	6.7	(2,1,1)
38.17	2.3579	69.0	(1,1,-1)
39.82	2.2638	11.8	(2,0,1)
39.82	2.2638	58.8	(2,1,0)
40.52	2.2263	38.8	(2,0,0)
40.52	2.2263	77.5	(0,2,0)
42.97	2.1050	29.7	(2,2,1)
46.56	1.9505	24.9	(2,2,2)
49.00	1.8589	51.2	(2,2,0)
50.77	1.7981	11.0	(2,0,-1)
50.77	1.7981	5.5	(0,2,-1)
54.70	1.6781	13.4	(3,1,1)
58.44	1.5793	1.9	(3,2,2)
58.44	1.5793	3.9	(2,3,2)
59.85	1.5452	2.3	(3,1,0)
62.59	1.4842	8.9	(3,0,0)
62.59	1.4842	8.9	(0,3,0)
64.91	1.4366	2.8	(3,0,2)
64.91	1.4366	13.9	(3,2,0)
67.38	1.3899	20.5	(2,0,-2)
67.38	1.3899	10.2	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.41964

eV/atom

Energy/atom

-15.39992

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.3999

eV/atom

Volume/atom

17.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.1806

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5802

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-57.714

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (1)

aaahadhp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201057

Reference Citation

The crystal structure and related material properties of Na2GePd3 were obtained from the Materials Project database (MP-ID: mp-3201057, 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_Na2GePd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05172522
_cell_length_b   5.05172463
_cell_length_c   5.05172477
_cell_angle_alpha   66.76819298
_cell_angle_beta   66.76819500
_cell_angle_gamma   66.76819953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2GePd3
_chemical_formula_sum   'Na2 Ge1 Pd3'
_cell_volume   104.41457805
_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
  Na  Na0  1  0.87813474  0.87813474  0.87813474  1.0
  Na  Na1  1  0.12186526  0.12186526  0.12186526  1.0
  Ge  Ge2  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd4  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd5  1  0.50000000  0.00000000  0.50000000  1.0

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