Nd2(Zn2Ge)3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11667 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Nd2(Zn2Ge)3

MP-ID

mp-11667

Elements

Sites

Density

7.3209

g/cm³

Volume

203.88

Å³

Cell a

7.5950

Cell b

7.5950

Cell c

4.0813

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
23.43	3.7975	4.6	(2,-1,-1,0)
23.43	3.7975	2.3	(1,-2,1,0)
27.11	3.2887	6.5	(2,0,-2,0)
32.20	2.7801	100.0	(2,-1,-1,1)
35.04	2.5608	13.6	(2,0,-2,1)
36.13	2.4860	21.3	(3,-1,-2,0)
41.17	2.1925	10.9	(3,0,-3,0)
41.17	2.1925	21.9	(3,-3,0,0)
42.58	2.1232	51.1	(3,-1,-2,1)
44.39	2.0406	24.2	(0,0,0,2)
47.05	1.9314	1.1	(3,-3,0,1)
47.91	1.8988	1.1	(2,2,-4,0)
50.00	1.8243	8.5	(4,-1,-3,0)
50.00	1.8243	4.2	(3,-4,1,0)
50.79	1.7975	1.2	(2,-1,-1,2)
52.80	1.7340	2.0	(2,0,-2,2)
53.21	1.7216	9.5	(4,-2,-2,1)
53.21	1.7216	4.8	(2,-4,2,1)
55.15	1.6655	4.5	(4,-3,-1,1)
58.52	1.5773	6.8	(3,-1,-2,2)
58.52	1.5773	3.4	(2,-3,1,2)
61.45	1.5090	2.4	(5,-2,-3,0)
61.45	1.5090	1.2	(3,-5,2,0)
62.14	1.4937	6.3	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.42028

eV/atom

Energy/atom

-3.23518

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4742

eV/atom

Volume/atom

18.53

Å³

c/a Ratio

0.5374

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

K_VRH

75.880

GPa

G_VRH

51.194

GPa

Young's Modulus E

125.384

GPa

Poisson Ratio ν

0.225

Pugh Ratio K/G

1.482

Vickers Hardness Est.

9.617

GPa

Ductility

Ductile

Anisotropy

0.002

Lame λ

41.751

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.545

Element Family

3d-TM

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

0.2918

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.039%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2874

smaller = more stable mixing

VEC

8.182

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.765

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.705

Family

Zn-based Alloy

Matrix Element

Zn · 0.545

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0020

Homogeneous Poisson ν

0.2250

Debye Temperature

329.2

Sound Velocity

2,927.3

m/s

Homogeneity

0.2250

Related Tasks

Related computation task IDs (5)

aaadnamx aaadsmlh aaaekvnz aaaeubtt aaafieis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11667

Reference Citation

The crystal structure and related material properties of Nd2(Zn2Ge)3 were obtained from the Materials Project database (MP-ID: mp-11667, 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_Nd2(Zn2Ge)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59498326
_cell_length_b   7.59498191
_cell_length_c   4.08125903
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999694
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2(Zn2Ge)3
_chemical_formula_sum   'Nd2 Zn6 Ge3'
_cell_volume   203.88175775
_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
  Nd  Nd0  1  0.66666700  0.33333300  0.00000000  1.0
  Nd  Nd1  1  0.33333300  0.66666700  0.00000000  1.0
  Zn  Zn2  1  0.71051188  0.00000000  0.50000000  1.0
  Zn  Zn3  1  -0.00000000  0.71051188  0.50000000  1.0
  Zn  Zn4  1  0.18866501  -0.00000000  0.00000000  1.0
  Zn  Zn5  1  0.81133499  0.81133499  -0.00000000  1.0
  Zn  Zn6  1  0.28948912  0.28948912  0.50000000  1.0
  Zn  Zn7  1  0.00000000  0.18866501  0.00000000  1.0
  Ge  Ge8  1  0.38026455  -0.00000000  0.50000000  1.0
  Ge  Ge9  1  0.61973545  0.61973545  0.50000000  1.0
  Ge  Ge10  1  0.00000000  0.38026455  0.50000000  1.0

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