Li2NdGe

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1025473 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Li2NdGe

MP-ID

mp-1025473

Elements

Sites

Density

4.9021

g/cm³

Volume

156.34

Å³

Cell a

4.3603

Cell b

4.3603

Cell c

9.4952

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
18.69	4.7476	8.7	(0,0,0,2)
25.38	3.5088	100.0	(1,0,-1,1)
30.24	2.9553	90.4	(1,0,-1,2)
37.06	2.4257	44.8	(1,0,-1,3)
37.90	2.3738	18.9	(0,0,0,4)
41.42	2.1801	48.8	(2,-1,-1,0)
45.80	1.9812	1.8	(1,1,-2,2)
45.80	1.9812	3.6	(2,-1,-1,2)
49.20	1.8518	11.1	(2,0,-2,1)
49.20	1.8518	5.5	(2,-2,0,1)
52.13	1.7544	13.0	(2,0,-2,2)
52.13	1.7544	6.5	(2,-2,0,2)
54.05	1.6966	11.6	(1,0,-1,5)
56.78	1.6215	8.7	(2,0,-2,3)
56.78	1.6215	4.3	(2,-2,0,3)
57.39	1.6057	33.7	(2,-1,-1,4)
63.77	1.4595	11.6	(1,0,-1,6)
66.22	1.4114	4.5	(2,1,-3,1)
66.22	1.4114	9.0	(3,-1,-2,1)
68.67	1.3668	11.2	(3,-1,-2,2)
68.67	1.3668	5.6	(3,-2,-1,2)
70.31	1.3389	3.5	(2,0,-2,5)
70.31	1.3389	1.8	(2,-2,0,5)
72.67	1.3011	4.1	(2,1,-3,3)

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Energy Properties

Formation Energy/atom

-0.34869

eV/atom

Energy/atom

-3.65094

eV/atom

Energy above Hull

0.1639

eV/atom

Uncorrected Energy

-3.6509

eV/atom

Volume/atom

19.54

Å³

c/a Ratio

2.1777

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7836

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011410

μB/Å³

Elastic Properties

K_VRH

43.547

GPa

G_VRH

27.258

GPa

Young's Modulus E

67.657

GPa

Poisson Ratio ν

0.241

Pugh Ratio K/G

1.598

Vickers Hardness Est.

4.994

GPa

Ductility

Ductile

Anisotropy

0.294

Lame λ

25.375

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1642

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.854%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4279

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.959

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.399

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2940

Homogeneous Poisson ν

0.2410

Debye Temperature

289.0

Sound Velocity

2,615.2

m/s

Homogeneity

0.2410

Related Tasks

Related computation task IDs (2)

aaadcuse aaadsqmc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025473

Reference Citation

The crystal structure and related material properties of Li2NdGe were obtained from the Materials Project database (MP-ID: mp-1025473, 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_Li2NdGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36027532
_cell_length_b   4.36027532
_cell_length_c   9.49520900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998970
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2NdGe
_chemical_formula_sum   'Li4 Nd2 Ge2'
_cell_volume   156.33745251
_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
  Li  Li0  1  0.33333300  0.66666700  0.56525500  1.0
  Li  Li1  1  0.66666700  0.33333300  0.43474500  1.0
  Li  Li2  1  0.66666700  0.33333300  0.06525500  1.0
  Li  Li3  1  0.33333300  0.66666700  0.93474500  1.0
  Nd  Nd4  1  0.33333300  0.66666700  0.25000000  1.0
  Nd  Nd5  1  0.66666700  0.33333300  0.75000000  1.0
  Ge  Ge6  1  0.00000000  0.00000000  0.00000000  1.0
  Ge  Ge7  1  0.00000000  0.00000000  0.50000000  1.0

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