LiDyGe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079394 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LiDyGe

MP-ID

mp-1079394

Elements

Sites

Density

6.6430

g/cm³

Volume

181.54

Å³

Cell a

7.0410

Cell b

7.0410

Cell c

4.2283

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
14.53	6.0977	16.9	(1,0,-1,0)
14.53	6.0977	8.4	(1,-1,0,0)
21.01	4.2283	40.3	(0,0,0,1)
25.30	3.5205	37.8	(2,-1,-1,0)
29.29	3.0489	27.0	(2,0,-2,0)
29.29	3.0489	13.5	(2,-2,0,0)
33.11	2.7055	26.2	(1,1,-2,1)
33.11	2.7055	52.4	(2,-1,-1,1)
36.33	2.4730	100.0	(2,0,-2,1)
39.08	2.3047	18.8	(3,-1,-2,0)
42.77	2.1142	22.1	(0,0,0,2)
44.58	2.0326	9.0	(3,0,-3,0)
44.58	2.0326	4.5	(3,-3,0,0)
44.79	2.0236	7.3	(2,1,-3,1)
44.79	2.0236	14.7	(3,-1,-2,1)
45.40	1.9975	3.0	(1,0,-1,2)
50.35	1.8125	11.7	(2,-1,-1,2)
51.95	1.7603	9.7	(4,-2,-2,0)
52.69	1.7373	10.6	(2,0,-2,2)
52.69	1.7373	5.3	(2,-2,0,2)
54.24	1.6912	8.1	(3,1,-4,0)
54.24	1.6912	16.2	(4,-1,-3,0)
56.64	1.6251	1.7	(4,-2,-2,1)
58.81	1.5703	20.5	(4,-1,-3,1)

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Energy Properties

Formation Energy/atom

-0.71019

eV/atom

Energy/atom

-4.42696

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9032

eV/atom

Volume/atom

20.17

Å³

c/a Ratio

0.6005

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

Li · 0.333

Element Family

Alkali-AlkEarth

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

0.4039

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.563%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4400

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.215

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Li-rich Multi-Component

Matrix Element

Li · 0.333

Related Tasks

Related computation task IDs (2)

aaadsyfo aaaemgff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079394

Reference Citation

The crystal structure and related material properties of LiDyGe were obtained from the Materials Project database (MP-ID: mp-1079394, 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_LiDyGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04102789
_cell_length_b   7.04102789
_cell_length_c   4.22829112
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999277
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiDyGe
_chemical_formula_sum   'Li3 Dy3 Ge3'
_cell_volume   181.53805314
_cell_formula_units_Z   3
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  0.76650428  0.76650428  0.50000000  1.0
  Li  Li1  1  0.23349572  1.00000000  0.50000000  1.0
  Li  Li2  1  1.00000000  0.23349572  0.50000000  1.0
  Dy  Dy3  1  0.42352085  0.42352085  -0.00000000  1.0
  Dy  Dy4  1  0.57647915  0.00000000  0.00000000  1.0
  Dy  Dy5  1  0.00000000  0.57647915  -0.00000000  1.0
  Ge  Ge6  1  0.00000000  -0.00000000  -0.00000000  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.50000000  1.0
  Ge  Ge8  1  0.33333300  0.66666700  0.50000000  1.0

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