YGeAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-10098 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

YGeAu

MP-ID

mp-10098

Elements

Sites

Density

9.4861

g/cm³

Volume

125.52

Å³

Cell a

4.4194

Cell b

4.4194

Cell c

7.4206

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
23.24	3.8273	5.3	(1,0,-1,0)
23.98	3.7103	21.4	(0,0,0,2)
26.20	3.4015	55.3	(1,0,-1,1)
33.64	2.6640	100.0	(1,0,-1,2)
40.84	2.2097	56.3	(2,-1,-1,0)
40.84	2.2097	28.2	(1,1,-2,0)
43.57	2.0774	21.6	(1,0,-1,3)
43.57	2.0774	10.8	(0,1,-1,3)
47.92	1.8985	14.4	(2,-1,-1,2)
47.92	1.8985	7.2	(1,1,-2,2)
49.11	1.8551	9.3	(0,0,0,4)
49.17	1.8530	3.5	(2,-2,0,1)
49.17	1.8530	7.0	(2,0,-2,1)
53.91	1.7008	8.6	(2,-2,0,2)
53.91	1.7008	17.2	(2,0,-2,2)
55.01	1.6694	1.0	(1,0,-1,4)
61.24	1.5136	4.0	(2,-2,0,3)
61.24	1.5136	8.0	(2,0,-2,3)
65.72	1.4208	23.1	(2,-1,-1,4)
65.77	1.4199	4.5	(3,-1,-2,1)
65.77	1.4199	4.5	(2,1,-3,1)
67.72	1.3837	4.8	(1,-1,0,5)
67.72	1.3837	9.6	(1,0,-1,5)
69.78	1.3478	11.8	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.92975

eV/atom

Energy/atom

-29.18660

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1866

eV/atom

Volume/atom

20.92

Å³

c/a Ratio

1.6791

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

Y · 0.333

Element Family

4d-TM

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

0.2546

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5424

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.980

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Y-rich Multi-Component

Matrix Element

Y · 0.333

Related Tasks

Related computation task IDs (5)

aaadmrjt aaadsrau aaaegzax aaaeutam aaafcbbv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10098

Reference Citation

The crystal structure and related material properties of YGeAu were obtained from the Materials Project database (MP-ID: mp-10098, 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_YGeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41942326
_cell_length_b   4.41942301
_cell_length_c   7.42055347
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000933
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YGeAu
_chemical_formula_sum   'Y2 Ge2 Au2'
_cell_volume   125.51570207
_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
  Y  Y0  1  0.00000000  0.00000000  0.53386465  1.0
  Y  Y1  1  0.00000000  0.00000000  0.03386465  1.0
  Ge  Ge2  1  0.66666700  0.33333300  0.32525029  1.0
  Ge  Ge3  1  0.33333300  0.66666700  0.82525029  1.0
  Au  Au4  1  0.33333300  0.66666700  0.24998506  1.0
  Au  Au5  1  0.66666700  0.33333300  0.74998506  1.0

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