SrZrZn

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631390 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

SrZrZn

MP-ID

mp-631390

Elements

Sites

Density

4.7889

g/cm³

Volume

84.70

Å³

Cell a

4.9294

Cell b

4.9294

Cell c

4.9294

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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 14)

2θ	d (Å)	I	hkl
22.09	4.0248	34.8	(1,1,1)
25.56	3.4856	8.7	(1,1,0)
36.45	2.4647	100.0	(2,1,1)
43.03	2.1019	17.3	(2,2,1)
45.05	2.0124	2.5	(2,2,2)
52.51	1.7428	17.0	(2,2,0)
57.64	1.5993	7.2	(3,1,1)
59.28	1.5588	3.3	(3,2,1)
65.61	1.4230	34.1	(3,3,2)
70.15	1.3416	5.2	(3,3,3)
77.45	1.2323	10.5	(4,2,2)
81.72	1.1783	5.1	(4,3,2)
83.14	1.1619	1.6	(4,3,3)
88.76	1.1022	15.1	(4,3,1)

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Energy Properties

Formation Energy/atom

0.85503

eV/atom

Energy/atom

-14.74699

eV/atom

Energy above Hull

1.0724

eV/atom

Uncorrected Energy

-2.9514

eV/atom

Volume/atom

28.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

30.597

GPa

G_VRH

4.064

GPa

Young's Modulus E

11.675

GPa

Poisson Ratio ν

0.436

Pugh Ratio K/G

7.529

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-6.886

Lame λ

27.888

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.7799

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.485%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2861

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.111

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Sr-rich Multi-Component

Matrix Element

Sr · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-6.8860

Homogeneous Poisson ν

0.4360

Debye Temperature

118.8

Sound Velocity

1,047.9

m/s

Homogeneity

0.4360

Related Tasks

Related computation task IDs (5)

aaadnuaa aaadwpqz aaaefkpp aaaeshww aaafjbnc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631390

Reference Citation

The crystal structure and related material properties of SrZrZn were obtained from the Materials Project database (MP-ID: mp-631390, 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_SrZrZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92936582
_cell_length_b   4.92936582
_cell_length_c   4.92936582
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZrZn
_chemical_formula_sum   'Sr1 Zr1 Zn1'
_cell_volume   84.69507383
_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
  Sr  Sr0  1  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr1  1  0.75000000  0.75000000  0.75000000  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.50000000  1.0

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