Zr5SiSn3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1106020 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Zr5SiSn3

MP-ID

mp-1106020

Elements

Sites

Density

7.2798

g/cm³

Volume

383.37

Å³

Cell a

8.6806

Cell b

8.6806

Cell c

5.8748

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
11.77	7.5176	6.6	(1,0,-1,0)
20.46	4.3403	1.7	(2,-1,-1,0)
25.52	3.4909	4.8	(2,-1,-1,1)
30.43	2.9374	20.3	(0,0,0,2)
31.49	2.8414	5.6	(2,1,-3,0)
31.49	2.8414	11.2	(3,-1,-2,0)
32.73	2.7359	3.4	(1,0,-1,2)
35.08	2.5579	100.0	(3,-1,-2,1)
35.84	2.5059	65.7	(3,0,-3,0)
36.95	2.4326	90.3	(2,-1,-1,2)
38.91	2.3145	8.2	(2,0,-2,2)
43.40	2.0850	3.7	(4,-1,-3,0)
44.51	2.0357	4.9	(4,-2,-2,1)
46.20	1.9649	29.2	(4,-1,-3,1)
47.71	1.9064	3.1	(3,0,-3,2)
48.43	1.8794	1.2	(4,0,-4,0)
52.42	1.7455	5.9	(2,2,-4,2)
52.42	1.7455	11.9	(4,-2,-2,2)
55.53	1.6548	3.3	(3,2,-5,1)
55.53	1.6548	6.6	(5,-2,-3,1)
56.06	1.6405	4.3	(5,-1,-4,0)
57.13	1.6124	24.4	(3,-1,-2,3)
58.28	1.5831	4.0	(4,0,-4,2)
58.28	1.5831	2.0	(4,-4,0,2)

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Energy Properties

Formation Energy/atom

-0.77948

eV/atom

Energy/atom

-22.64184

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6418

eV/atom

Volume/atom

21.30

Å³

c/a Ratio

0.6768

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

Zr · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.111

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

0.2442

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.614%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3061

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.065

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.728

Family

Zr-based Alloy

Matrix Element

Zr · 0.556

Related Tasks

Related computation task IDs (5)

aaadpeue aaadtgqf aaaelrek aaaetmug aaafwweu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1106020

Reference Citation

The crystal structure and related material properties of Zr5SiSn3 were obtained from the Materials Project database (MP-ID: mp-1106020, 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

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Raw CIF Data

# generated using pymatgen
data_Zr5SiSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68054549
_cell_length_b   8.68054549
_cell_length_c   5.87476216
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999644
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5SiSn3
_chemical_formula_sum   'Zr10 Si2 Sn6'
_cell_volume   383.36721601
_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  -0.00000000  1.0
  Zr  Zr1  1  0.33333300  0.66666700  -0.00000000  1.0
  Zr  Zr2  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr3  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr4  1  0.74247018  0.74247018  0.75000000  1.0
  Zr  Zr5  1  0.25752982  0.00000000  0.75000000  1.0
  Zr  Zr6  1  0.00000000  0.25752982  0.75000000  1.0
  Zr  Zr7  1  0.25752982  0.25752982  0.25000000  1.0
  Zr  Zr8  1  0.74247018  -0.00000000  0.25000000  1.0
  Zr  Zr9  1  -0.00000000  0.74247018  0.25000000  1.0
  Si  Si10  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Si  Si11  1  -0.00000000  -0.00000000  0.50000000  1.0
  Sn  Sn12  1  0.39491356  0.39491356  0.75000000  1.0
  Sn  Sn13  1  0.60508644  -0.00000000  0.75000000  1.0
  Sn  Sn14  1  -0.00000000  0.60508644  0.75000000  1.0
  Sn  Sn15  1  0.60508644  0.60508644  0.25000000  1.0
  Sn  Sn16  1  0.39491356  0.00000000  0.25000000  1.0
  Sn  Sn17  1  0.00000000  0.39491356  0.25000000  1.0

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