Y2CuGe6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079213 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Y2CuGe6

MP-ID

mp-1079213

Elements

Sites

Density

6.3191

g/cm³

Volume

177.96

Å³

Cell a

10.8738

Cell b

10.8738

Cell c

4.0905

α Angle

90.00

β Angle

90.00

γ Angle

158.41

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
8.28	10.6814	5.2	(1,-1,0)
16.60	5.3407	1.3	(2,-2,0)
22.22	4.0009	1.6	(1,0,0)
23.29	3.8199	2.7	(1,-1,1)
25.01	3.5605	1.0	(3,-3,0)
25.19	3.5355	2.8	(2,-1,0)
27.47	3.2474	6.2	(2,-2,1)
31.27	2.8602	8.4	(1,0,1)
33.36	2.6856	16.4	(3,-3,1)
33.50	2.6748	100.0	(2,-1,1)
33.56	2.6704	14.8	(4,-4,0)
36.80	2.4423	11.3	(4,-3,0)
37.61	2.3916	19.6	(3,-2,1)
40.34	2.2361	2.5	(4,-4,1)
42.31	2.1363	4.7	(5,-5,0)
43.14	2.0970	17.1	(4,-3,1)
44.16	2.0508	16.1	(5,-4,0)
44.29	2.0452	27.4	(0,0,2)
44.49	2.0365	27.1	(1,1,0)
48.05	1.8936	4.9	(5,-5,1)
49.73	1.8333	14.4	(5,-4,1)
52.18	1.7530	2.2	(6,-5,0)
53.08	1.7253	2.0	(3,-1,1)
56.36	1.6323	6.0	(6,-6,1)

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Energy Properties

Formation Energy/atom

-0.40517

eV/atom

Energy/atom

-5.38912

eV/atom

Energy above Hull

0.0469

eV/atom

Uncorrected Energy

-5.3891

eV/atom

Volume/atom

19.77

Å³

c/a Ratio

0.3762

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Ge · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.3152

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.507%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3237

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.410

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.601

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.667

Related Tasks

Related computation task IDs (5)

aaadnczi aaadsneh aaaeddbr aaaerjzq aaafskof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079213

Reference Citation

The crystal structure and related material properties of Y2CuGe6 were obtained from the Materials Project database (MP-ID: mp-1079213, 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_Y2CuGe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.87380228
_cell_length_b   10.87380228
_cell_length_c   4.09045800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   158.41134369
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2CuGe6
_chemical_formula_sum   'Y2 Cu1 Ge6'
_cell_volume   177.95588455
_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
  Y  Y0  1  0.99715000  0.00285000  0.00000000  1.0
  Y  Y1  1  0.33112800  0.66887200  0.00000000  1.0
  Cu  Cu2  1  0.77669900  0.22330100  0.50000000  1.0
  Ge  Ge3  1  0.71643000  0.28357000  0.00000000  1.0
  Ge  Ge4  1  0.60053600  0.39946400  0.00000000  1.0
  Ge  Ge5  1  0.45584800  0.54415200  0.50000000  1.0
  Ge  Ge6  1  0.88540400  0.11459600  0.50000000  1.0
  Ge  Ge7  1  0.09978800  0.90021200  0.50000000  1.0
  Ge  Ge8  1  0.21601600  0.78398400  0.50000000  1.0

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