LiNd6Cd22Ge

High-Entropy Materials HEA

MP-ID: mp-3292817 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiNd6Cd22Ge

MP-ID

mp-3292817

Elements

Sites

Density

8.1267

g/cm³

Volume

698.42

Å³

Cell a

9.9589

Cell b

9.9589

Cell c

9.9589

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

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
12.57	7.0420	5.0	(1,1,0)
17.81	4.9794	2.0	(1,0,-1)
20.92	4.2465	1.2	(2,1,0)
28.34	3.1493	2.8	(2,1,-1)
31.11	2.8749	22.3	(3,1,0)
33.05	2.7105	69.8	(3,0,0)
33.05	2.7105	6.2	(3,3,3)
36.08	2.4897	20.0	(0,2,-2)
36.08	2.4897	100.0	(4,2,2)
37.79	2.3806	6.3	(3,1,-1)
37.79	2.3806	2.1	(4,2,1)
38.35	2.3473	10.6	(3,0,-1)
40.51	2.2269	4.9	(3,2,-1)
40.51	2.2269	4.9	(4,3,1)
42.07	2.1478	11.5	(4,1,0)
42.58	2.1232	5.4	(4,2,0)
46.02	1.9722	2.8	(3,0,-2)
49.73	1.8336	8.7	(4,0,-1)
49.73	1.8336	1.3	(5,1,3)
51.94	1.7605	9.0	(4,4,0)
55.35	1.6598	2.5	(0,3,-3)
55.35	1.6598	12.6	(3,-2,3)
56.59	1.6263	6.9	(4,1,-2)
56.59	1.6263	6.9	(3,-1,-3)

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Energy Properties

Formation Energy/atom

-0.38714

eV/atom

Energy/atom

-21.55636

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5564

eV/atom

Volume/atom

23.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

Cd · 0.733

Element Family

4d-TM

Solute Fraction

0.267

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7761

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4523

J/mol·K

Ω Parameter

0.2204

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.410%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2561

smaller = more stable mixing

VEC

9.567

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.979

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5598

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292817

Reference Citation

The crystal structure and related material properties of LiNd6Cd22Ge were obtained from the Materials Project database (MP-ID: mp-3292817, 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_LiNd6Cd22Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.95887856
_cell_length_b   9.95887908
_cell_length_c   9.95887873
_cell_angle_alpha   60.00000437
_cell_angle_beta   60.00000264
_cell_angle_gamma   60.00000162
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNd6Cd22Ge
_chemical_formula_sum   'Li1 Nd6 Cd22 Ge1'
_cell_volume   698.41952187
_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  0.50000000  0.50000000  0.50000000  1.0
  Nd  Nd1  1  0.79076936  0.79076936  0.20923064  1.0
  Nd  Nd2  1  0.20923064  0.79076936  0.20923064  1.0
  Nd  Nd3  1  0.79076936  0.20923064  0.20923064  1.0
  Nd  Nd4  1  0.20923064  0.20923064  0.79076936  1.0
  Nd  Nd5  1  0.79076936  0.20923064  0.79076936  1.0
  Nd  Nd6  1  0.20923064  0.79076936  0.79076936  1.0
  Cd  Cd7  1  0.83388530  0.83388530  0.49834209  1.0
  Cd  Cd8  1  0.83388530  0.49834209  0.83388530  1.0
  Cd  Cd9  1  0.49834209  0.83388530  0.83388530  1.0
  Cd  Cd10  1  0.83388530  0.83388530  0.83388530  1.0
  Cd  Cd11  1  0.16611470  0.16611470  0.50165791  1.0
  Cd  Cd12  1  0.16611470  0.50165791  0.16611470  1.0
  Cd  Cd13  1  0.50165791  0.16611470  0.16611470  1.0
  Cd  Cd14  1  0.16611470  0.16611470  0.16611470  1.0
  Cd  Cd15  1  0.61849280  0.61849280  0.14452261  1.0
  Cd  Cd16  1  0.61849280  0.14452261  0.61849280  1.0
  Cd  Cd17  1  0.14452261  0.61849280  0.61849280  1.0
  Cd  Cd18  1  0.61849280  0.61849280  0.61849280  1.0
  Cd  Cd19  1  0.38150720  0.38150720  0.85547739  1.0
  Cd  Cd20  1  0.38150720  0.85547739  0.38150720  1.0
  Cd  Cd21  1  0.85547739  0.38150720  0.38150720  1.0
  Cd  Cd22  1  0.38150720  0.38150720  0.38150720  1.0
  Cd  Cd23  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd24  1  0.50000000  0.00000000  0.50000000  1.0
  Cd  Cd25  1  0.00000000  0.50000000  0.50000000  1.0
  Cd  Cd26  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd27  1  0.00000000  0.50000000  0.00000000  1.0
  Cd  Cd28  1  0.50000000  0.00000000  0.00000000  1.0
  Ge  Ge29  1  0.00000000  0.00000000  0.00000000  1.0

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