Hf3(Cu2Ge)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10379 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Hf3(Cu2Ge)2

MP-ID

mp-10379

Elements

Sites

Density

11.2631

g/cm³

Volume

137.84

Å³

Cell a

6.3240

Cell b

6.3240

Cell c

3.9798

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
16.18	5.4767	4.4	(1,0,-1,0)
22.34	3.9798	16.5	(0,0,0,1)
27.71	3.2195	3.2	(1,0,-1,1)
28.22	3.1620	25.3	(2,-1,-1,0)
32.70	2.7384	22.3	(2,0,-2,0)
36.29	2.4757	50.0	(2,-1,-1,1)
36.29	2.4757	100.0	(1,1,-2,1)
39.96	2.2559	78.5	(2,0,-2,1)
39.96	2.2559	39.3	(0,2,-2,1)
43.73	2.0700	34.8	(3,-1,-2,0)
43.73	2.0700	17.4	(1,2,-3,0)
45.59	1.9899	41.9	(0,0,0,2)
49.64	1.8365	16.0	(3,-1,-2,1)
49.96	1.8256	16.0	(3,0,-3,0)
49.96	1.8256	8.0	(0,3,-3,0)
54.48	1.6841	8.8	(2,-1,-1,2)
57.23	1.6098	9.3	(2,0,-2,2)
58.37	1.5810	1.8	(4,-2,-2,0)
58.37	1.5810	3.7	(2,2,-4,0)
61.00	1.5190	7.4	(4,-1,-3,0)
61.00	1.5190	14.7	(3,1,-4,0)
63.29	1.4693	1.5	(2,2,-4,1)
65.01	1.4346	10.4	(3,-1,-2,2)
65.01	1.4346	20.8	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-0.43490

eV/atom

Energy/atom

-6.60317

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.4285

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

0.6293

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

K_VRH

137.085

GPa

G_VRH

73.151

GPa

Young's Modulus E

186.313

GPa

Poisson Ratio ν

0.273

Pugh Ratio K/G

1.874

Vickers Hardness Est.

8.816

GPa

Ductility

Brittle

Anisotropy

0.421

Lame λ

88.318

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.5104

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.990%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3031

smaller = more stable mixing

VEC

7.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.518

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.647

Family

Cu-rich Multi-Component

Matrix Element

Cu · 0.444

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4210

Homogeneous Poisson ν

0.2730

Debye Temperature

340.1

Sound Velocity

2,837.2

m/s

Homogeneity

0.2730

Related Tasks

Related computation task IDs (5)

aaadmkkz aaadstob aaaelzlf aaaeussc aaafcpkn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10379

Reference Citation

The crystal structure and related material properties of Hf3(Cu2Ge)2 were obtained from the Materials Project database (MP-ID: mp-10379, 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_Hf3(Cu2Ge)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32399961
_cell_length_b   6.32399866
_cell_length_c   3.97975474
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000492
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3(Cu2Ge)2
_chemical_formula_sum   'Hf3 Cu4 Ge2'
_cell_volume   137.83849495
_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
  Hf  Hf0  1  0.00000000  0.58940902  0.50000000  1.0
  Hf  Hf1  1  0.41059098  0.41059098  0.50000000  1.0
  Hf  Hf2  1  0.58940902  -0.00000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  -0.00000000  0.50000000  1.0
  Cu  Cu4  1  0.23935757  -0.00000000  -0.00000000  1.0
  Cu  Cu5  1  0.76064243  0.76064243  -0.00000000  1.0
  Cu  Cu6  1  0.00000000  0.23935757  0.00000000  1.0
  Ge  Ge7  1  0.66666700  0.33333300  -0.00000000  1.0
  Ge  Ge8  1  0.33333300  0.66666700  -0.00000000  1.0

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