Li2CdGe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10686 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Li2CdGe

MP-ID

mp-10686

Elements

Sites

Density

4.9204

g/cm³

Volume

67.14

Å³

Cell a

4.5620

Cell b

4.5620

Cell c

4.5620

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 12)

2θ	d (Å)	I	hkl
23.89	3.7249	9.3	(1,1,1)
27.65	3.2258	100.0	(1,1,0)
39.51	2.2810	94.7	(2,1,1)
46.70	1.9453	4.3	(2,2,1)
48.90	1.8624	27.0	(2,2,2)
57.11	1.6129	15.6	(2,2,0)
62.78	1.4801	1.6	(3,1,1)
64.60	1.4426	34.0	(3,2,1)
71.66	1.3169	30.9	(3,1,0)
76.76	1.2416	1.2	(3,3,1)
85.06	1.1405	9.8	(4,2,2)
89.97	1.0905	1.3	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.24828

eV/atom

Energy/atom

-2.59850

eV/atom

Energy above Hull

0.0188

eV/atom

Uncorrected Energy

-2.5985

eV/atom

Volume/atom

16.78

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

K_VRH

40.135

GPa

G_VRH

20.058

GPa

Young's Modulus E

51.581

GPa

Poisson Ratio ν

0.286

Pugh Ratio K/G

2.001

Vickers Hardness Est.

2.134

GPa

Ductility

Brittle

Anisotropy

4.418

Lame λ

26.763

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

0.1164

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.968%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4495

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.369

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.456

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.4180

Homogeneous Poisson ν

0.2860

Debye Temperature

261.7

Sound Velocity

2,251.2

m/s

Homogeneity

0.2860

Related Tasks

Related computation task IDs (5)

aaadmsrw aaadrmlg aaaeumht aaaexsei aaafxigq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10686

Reference Citation

The crystal structure and related material properties of Li2CdGe were obtained from the Materials Project database (MP-ID: mp-10686, 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_Li2CdGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56201961
_cell_length_b   4.56201961
_cell_length_c   4.56201961
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CdGe
_chemical_formula_sum   'Li2 Cd1 Ge1'
_cell_volume   67.13615187
_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
  Li  Li0  1  0.25000000  0.25000000  0.25000000  1.0
  Li  Li1  1  0.75000000  0.75000000  0.75000000  1.0
  Cd  Cd2  1  0.00000000  0.00000000  0.00000000  1.0
  Ge  Ge3  1  0.50000000  0.50000000  0.50000000  1.0

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