Yb3In3Ge2Au

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-981207 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Yb3In3Ge2Au

MP-ID

mp-981207

Elements

Sites

Density

10.1075

g/cm³

Volume

198.10

Å³

Cell a

7.3489

Cell b

7.3489

Cell c

4.2356

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

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
13.91	6.3644	14.4	(1,0,-1,0)
20.97	4.2356	5.3	(0,0,0,1)
24.22	3.6745	3.4	(2,-1,-1,0)
25.26	3.5261	1.1	(1,0,-1,1)
28.04	3.1822	17.3	(2,0,-2,0)
32.25	2.7756	93.9	(2,-1,-1,1)
35.28	2.5442	100.0	(2,0,-2,1)
37.38	2.4055	38.3	(3,-1,-2,0)
42.62	2.1215	32.8	(3,0,-3,0)
42.69	2.1178	30.5	(0,0,0,2)
43.25	2.0917	9.6	(2,1,-3,1)
43.25	2.0917	19.2	(3,-1,-2,1)
45.12	2.0095	1.7	(1,0,-1,2)
47.96	1.8968	2.6	(3,0,-3,1)
49.62	1.8372	3.6	(4,-2,-2,0)
49.69	1.8348	1.1	(2,-1,-1,2)
51.79	1.7652	10.7	(4,-1,-3,0)
51.86	1.7630	6.7	(2,0,-2,2)
54.44	1.6855	4.6	(4,-2,-2,1)
56.48	1.6293	15.9	(4,-1,-3,1)
57.96	1.5911	2.6	(4,0,-4,0)
57.96	1.5911	1.3	(4,-4,0,0)
58.02	1.5895	21.0	(3,-1,-2,2)
61.91	1.4988	21.6	(3,0,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.62888

eV/atom

Energy/atom

-29.03475

eV/atom

Energy above Hull

0.0680

eV/atom

Uncorrected Energy

-29.0348

eV/atom

Volume/atom

22.01

Å³

c/a Ratio

0.5764

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

54.772

GPa

G_VRH

37.631

GPa

Young's Modulus E

91.856

GPa

Poisson Ratio ν

0.220

Pugh Ratio K/G

1.456

Vickers Hardness Est.

7.765

GPa

Ductility

Ductile

Anisotropy

0.071

Lame λ

29.685

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

1.5076

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.469%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4709

smaller = more stable mixing

VEC

7.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.698

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0710

Homogeneous Poisson ν

0.2200

Debye Temperature

273.5

Sound Velocity

2,134.9

m/s

Homogeneity

0.2200

Related Tasks

Related computation task IDs (5)

aaadqefm aaadvbri aaaepmjd aaafayrb aaahbari

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981207

Reference Citation

The crystal structure and related material properties of Yb3In3Ge2Au were obtained from the Materials Project database (MP-ID: mp-981207, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Yb3In3Ge2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.34892175
_cell_length_b   7.34892175
_cell_length_c   4.23555737
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb3In3Ge2Au
_chemical_formula_sum   'Yb3 In3 Ge2 Au1'
_cell_volume   198.10181467
_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
  Yb  Yb0  1  0.40493793  0.00000000  0.50000000  1.0
  Yb  Yb1  1  0.00000000  0.40493793  0.50000000  1.0
  Yb  Yb2  1  0.59506207  0.59506207  0.50000000  1.0
  In  In3  1  0.74746186  1.00000000  0.00000000  1.0
  In  In4  1  1.00000000  0.74746186  0.00000000  1.0
  In  In5  1  0.25253814  0.25253814  0.00000000  1.0
  Ge  Ge6  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.00000000  1.0
  Au  Au8  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link