Zr5GaSn3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-31207 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Zr5GaSn3

MP-ID

mp-31207

Elements

Sites

Density

7.5892

g/cm³

Volume

385.96

Å³

Cell a

8.6934

Cell b

8.6934

Cell c

5.8969

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
25.46	3.4989	4.4	(2,-1,-1,1)
30.31	2.9485	14.5	(0,0,0,2)
31.44	2.8456	4.0	(3,-2,-1,0)
31.44	2.8456	2.0	(3,-1,-2,0)
35.01	2.5628	78.2	(3,-1,-2,1)
35.78	2.5096	53.3	(3,-3,0,0)
35.78	2.5096	26.7	(3,0,-3,0)
36.84	2.4401	100.0	(2,-1,-1,2)
38.80	2.3212	2.6	(2,0,-2,2)
44.24	2.0475	1.8	(3,-1,-2,2)
44.42	2.0393	3.7	(4,-2,-2,1)
46.12	1.9683	24.5	(4,-1,-3,1)
47.58	1.9111	3.0	(3,0,-3,2)
52.29	1.7494	23.2	(4,-2,-2,2)
55.43	1.6576	9.9	(5,-2,-3,1)
55.97	1.6429	4.0	(5,-1,-4,0)
56.94	1.6173	6.4	(2,-3,1,3)
56.94	1.6173	12.8	(3,-1,-2,3)
58.15	1.5865	2.7	(4,0,-4,2)
61.59	1.5058	4.7	(5,0,-5,0)
62.30	1.4903	2.0	(5,-2,-3,2)
63.06	1.4742	9.8	(0,0,0,4)
63.85	1.4578	1.3	(4,-2,-2,3)
64.29	1.4489	1.9	(6,-3,-3,0)

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Energy Properties

Formation Energy/atom

-0.73294

eV/atom

Energy/atom

-22.89186

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.8919

eV/atom

Volume/atom

21.44

Å³

c/a Ratio

0.6783

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

0.000

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

0.2964

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.149%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2976

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.384

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 (1)

aaaelpqb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31207

Reference Citation

The crystal structure and related material properties of Zr5GaSn3 were obtained from the Materials Project database (MP-ID: mp-31207, 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_Zr5GaSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69342683
_cell_length_b   8.69342731
_cell_length_c   5.89691806
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000215
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5GaSn3
_chemical_formula_sum   'Zr10 Ga2 Sn6'
_cell_volume   385.95595468
_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  0.00000000  0.26486537  0.25000000  1.0
  Zr  Zr1  1  0.73513463  1.00000000  0.75000000  1.0
  Zr  Zr2  1  0.73513463  0.73513463  0.25000000  1.0
  Zr  Zr3  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr4  1  1.00000000  0.73513463  0.75000000  1.0
  Zr  Zr5  1  0.26486537  0.26486537  0.75000000  1.0
  Zr  Zr6  1  0.33333300  0.66666700  -0.00000000  1.0
  Zr  Zr7  1  0.66666700  0.33333300  -0.00000000  1.0
  Zr  Zr8  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr9  1  0.26486537  0.00000000  0.25000000  1.0
  Ga  Ga10  1  0.00000000  -0.00000000  -0.00000000  1.0
  Ga  Ga11  1  0.00000000  -0.00000000  0.50000000  1.0
  Sn  Sn12  1  0.61142966  0.00000000  0.25000000  1.0
  Sn  Sn13  1  0.38857034  1.00000000  0.75000000  1.0
  Sn  Sn14  1  0.38857034  0.38857034  0.25000000  1.0
  Sn  Sn15  1  0.00000000  0.61142966  0.25000000  1.0
  Sn  Sn16  1  1.00000000  0.38857034  0.75000000  1.0
  Sn  Sn17  1  0.61142966  0.61142966  0.75000000  1.0

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