NdGeAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018826 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

NdGeAu

MP-ID

mp-1018826

Elements

Sites

Density

10.1135

g/cm³

Volume

135.90

Å³

Cell a

4.4548

Cell b

4.4544

Cell c

7.9085

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
22.48	3.9543	11.5	(0,0,0,2)
25.69	3.4673	14.1	(1,0,-1,1)
25.69	3.4673	14.1	(1,-1,0,1)
25.70	3.4670	14.1	(0,1,-1,1)
32.42	2.7614	100.0	(1,0,-1,2)
32.42	2.7612	49.9	(0,1,-1,2)
40.50	2.2274	31.3	(2,-1,-1,0)
40.50	2.2272	62.5	(1,1,-2,0)
41.49	2.1765	6.5	(1,0,-1,3)
41.49	2.1765	6.5	(1,-1,0,3)
41.49	2.1765	6.5	(0,1,-1,3)
45.90	1.9771	18.3	(0,0,0,4)
46.81	1.9407	3.5	(2,-1,-1,2)
46.82	1.9406	3.5	(1,1,-2,2)
46.82	1.9406	3.5	(1,-2,1,2)
48.58	1.8740	2.7	(2,0,-2,1)
48.58	1.8740	2.7	(2,-2,0,1)
48.59	1.8738	2.7	(0,2,-2,1)
52.81	1.7336	12.7	(2,0,-2,2)
52.81	1.7336	12.6	(2,-2,0,2)
52.81	1.7335	12.7	(0,2,-2,2)
59.37	1.5567	2.3	(2,0,-2,3)
59.37	1.5567	2.3	(2,-2,0,3)
59.37	1.5566	2.3	(0,2,-2,3)

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Energy Properties

Formation Energy/atom

-0.83078

eV/atom

Energy/atom

-5.05246

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.2343

eV/atom

Volume/atom

22.65

Å³

c/a Ratio

1.7753

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Nd · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2434

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.545%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5771

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.099

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Nd-rich Multi-Component

Matrix Element

Nd · 0.333

Related Tasks

Related computation task IDs (5)

aaadmthb aaadsbxt aaaemafk aaaeuofj aaafihuv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018826

Reference Citation

The crystal structure and related material properties of NdGeAu were obtained from the Materials Project database (MP-ID: mp-1018826, 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_NdGeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45474634
_cell_length_b   4.45436448
_cell_length_c   7.90849550
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00282099
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdGeAu
_chemical_formula_sum   'Nd2 Ge2 Au2'
_cell_volume   135.90044790
_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
  Nd  Nd0  1  0.00000187  0.00000274  0.75063475  1.0
  Nd  Nd1  1  0.99999813  0.99999726  0.25063475  1.0
  Ge  Ge2  1  0.66665246  0.33330592  0.97155323  1.0
  Ge  Ge3  1  0.33334754  0.66669408  0.47155323  1.0
  Au  Au4  1  0.66662562  0.33325223  0.51781102  1.0
  Au  Au5  1  0.33337438  0.66674777  0.01781102  1.0

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