Hf5CuSn3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-31469 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Hf5CuSn3

MP-ID

mp-31469

Elements

Sites

Density

11.9405

g/cm³

Volume

364.95

Å³

Cell a

8.5286

Cell b

8.5286

Cell c

5.7936

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

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
20.83	4.2643	1.1	(2,-1,-1,0)
24.10	3.6930	3.5	(2,0,-2,0)
25.94	3.4343	4.1	(2,-1,-1,1)
30.87	2.8968	10.0	(0,0,0,2)
32.06	2.7916	17.1	(3,-1,-2,0)
33.22	2.6968	8.3	(1,0,-1,2)
35.70	2.5149	26.8	(3,-1,-2,1)
35.70	2.5149	53.5	(2,1,-3,1)
36.50	2.4620	49.5	(3,0,-3,0)
36.50	2.4620	24.7	(0,3,-3,0)
37.53	2.3962	100.0	(2,-1,-1,2)
39.54	2.2793	1.3	(2,0,-2,2)
42.39	2.1322	1.0	(2,2,-4,0)
47.05	1.9313	12.5	(4,-1,-3,1)
49.35	1.8465	3.2	(4,0,-4,0)
53.35	1.7172	9.0	(4,-2,-2,2)
53.35	1.7172	18.0	(2,2,-4,2)
54.89	1.6726	1.8	(3,1,-4,2)
56.59	1.6263	15.2	(5,-2,-3,1)
57.15	1.6118	8.2	(5,-1,-4,0)
58.08	1.5882	20.1	(3,-1,-2,3)
59.35	1.5571	7.5	(4,0,-4,2)
59.35	1.5571	3.8	(0,4,-4,2)
62.92	1.4772	1.5	(5,0,-5,0)

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Energy Properties

Formation Energy/atom

-0.37882

eV/atom

Energy/atom

-7.70258

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.9576

eV/atom

Volume/atom

20.27

Å³

c/a Ratio

0.6793

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3630

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.003730

μB/Å³

Elastic Properties

K_VRH

118.269

GPa

G_VRH

63.711

GPa

Young's Modulus E

162.037

GPa

Poisson Ratio ν

0.272

Pugh Ratio K/G

1.856

Vickers Hardness Est.

8.020

GPa

Ductility

Brittle

Anisotropy

0.100

Lame λ

75.795

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.556

Element Family

5d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.7683

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.231%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3210

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.351

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.556

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1000

Homogeneous Poisson ν

0.2720

Debye Temperature

280.6

Sound Velocity

2,571.1

m/s

Homogeneity

0.2720

Related Tasks

Related computation task IDs (3)

aaacalbp aaadrtad aaaekokx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31469

Reference Citation

The crystal structure and related material properties of Hf5CuSn3 were obtained from the Materials Project database (MP-ID: mp-31469, 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_Hf5CuSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52860458
_cell_length_b   8.52860403
_cell_length_c   5.79356715
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5CuSn3
_chemical_formula_sum   'Hf10 Cu2 Sn6'
_cell_volume   364.94935284
_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
  Hf  Hf0  1  0.33333300  0.66666700  -0.00000000  1.0
  Hf  Hf1  1  0.66666700  0.33333300  0.50000000  1.0
  Hf  Hf2  1  0.66666700  0.33333300  -0.00000000  1.0
  Hf  Hf3  1  0.33333300  0.66666700  0.50000000  1.0
  Hf  Hf4  1  0.26181358  -0.00000000  0.25000000  1.0
  Hf  Hf5  1  0.26181358  0.26181358  0.75000000  1.0
  Hf  Hf6  1  0.00000000  0.73818642  0.75000000  1.0
  Hf  Hf7  1  1.00000000  0.26181358  0.25000000  1.0
  Hf  Hf8  1  0.73818642  0.73818642  0.25000000  1.0
  Hf  Hf9  1  0.73818642  -0.00000000  0.75000000  1.0
  Cu  Cu10  1  0.00000000  -0.00000000  -0.00000000  1.0
  Cu  Cu11  1  0.00000000  -0.00000000  0.50000000  1.0
  Sn  Sn12  1  0.61235712  -0.00000000  0.25000000  1.0
  Sn  Sn13  1  0.61235712  0.61235712  0.75000000  1.0
  Sn  Sn14  1  1.00000000  0.38764288  0.75000000  1.0
  Sn  Sn15  1  0.00000000  0.61235712  0.25000000  1.0
  Sn  Sn16  1  0.38764288  0.38764288  0.25000000  1.0
  Sn  Sn17  1  0.38764288  -0.00000000  0.75000000  1.0

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