Zr5CuSn3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1106301 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Zr5CuSn3

MP-ID

mp-1106301

Elements

Sites

Density

7.6419

g/cm³

Volume

380.61

Å³

Cell a

8.6463

Cell b

8.6463

Cell c

5.8787

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
25.58	3.4828	5.4	(2,-1,-1,1)
30.41	2.9394	15.2	(0,0,0,2)
31.61	2.8302	4.5	(3,-1,-2,0)
31.61	2.8302	2.3	(2,1,-3,0)
35.19	2.5501	80.8	(3,-1,-2,1)
35.98	2.4960	79.9	(3,0,-3,0)
36.98	2.4307	100.0	(2,-1,-1,2)
38.96	2.3120	2.5	(2,0,-2,2)
44.44	2.0388	1.7	(3,-1,-2,2)
44.67	2.0288	5.0	(4,-2,-2,1)
46.37	1.9582	15.0	(4,-1,-3,1)
46.37	1.9582	7.5	(3,1,-4,1)
47.81	1.9026	1.1	(3,-3,0,2)
47.81	1.9026	2.1	(3,0,-3,2)
52.55	1.7414	15.9	(4,-2,-2,2)
52.55	1.7414	8.0	(2,2,-4,2)
55.75	1.6489	10.7	(5,-2,-3,1)
56.30	1.6340	1.4	(5,-4,-1,0)
56.30	1.6340	2.8	(5,-1,-4,0)
57.18	1.6111	6.6	(3,-2,-1,3)
57.18	1.6111	13.2	(3,-1,-2,3)
58.45	1.5790	3.0	(4,0,-4,2)
61.96	1.4976	1.6	(5,-5,0,0)
61.96	1.4976	3.3	(5,0,-5,0)

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Energy Properties

Formation Energy/atom

-0.54035

eV/atom

Energy/atom

-7.08106

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6919

eV/atom

Volume/atom

21.14

Å³

c/a Ratio

0.6799

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0083

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.556

Element Family

4d-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

0.3021

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.445%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3061

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.716

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.773

Family

Zr-based Alloy

Matrix Element

Zr · 0.556

Related Tasks

Related computation task IDs (5)

aaadnnim aaadqzhp aaaeklzo aaaetobb aaafsfye

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106301

Reference Citation

The crystal structure and related material properties of Zr5CuSn3 were obtained from the Materials Project database (MP-ID: mp-1106301, 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_Zr5CuSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64634146
_cell_length_b   8.64634146
_cell_length_c   5.87872988
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000763
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5CuSn3
_chemical_formula_sum   'Zr10 Cu2 Sn6'
_cell_volume   380.60883800
_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
  Zr  Zr0  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr1  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr2  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr3  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr4  1  0.73830949  0.73830949  0.25000000  1.0
  Zr  Zr5  1  0.26169051  0.00000000  0.25000000  1.0
  Zr  Zr6  1  0.00000000  0.26169051  0.25000000  1.0
  Zr  Zr7  1  0.26169051  0.26169051  0.75000000  1.0
  Zr  Zr8  1  0.73830949  -0.00000000  0.75000000  1.0
  Zr  Zr9  1  -0.00000000  0.73830949  0.75000000  1.0
  Cu  Cu10  1  -0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu11  1  -0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn12  1  0.38643869  0.38643869  0.25000000  1.0
  Sn  Sn13  1  0.61356131  0.00000000  0.25000000  1.0
  Sn  Sn14  1  0.00000000  0.61356131  0.25000000  1.0
  Sn  Sn15  1  0.61356131  0.61356131  0.75000000  1.0
  Sn  Sn16  1  0.38643869  -0.00000000  0.75000000  1.0
  Sn  Sn17  1  -0.00000000  0.38643869  0.75000000  1.0

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