SrLaZr2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631340 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

SrLaZr2

MP-ID

mp-631340

Elements

Sites

Density

5.6267

g/cm³

Volume

120.70

Å³

Cell a

5.5471

Cell b

5.5471

Cell c

5.5471

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 8)

2θ	d (Å)	I	hkl
19.60	4.5292	3.2	(1,1,1)
32.28	2.7736	100.0	(2,1,1)
38.04	2.3653	1.8	(2,2,1)
46.29	1.9612	18.0	(2,2,0)
57.56	1.6013	37.3	(3,3,2)
67.55	1.3868	11.4	(4,2,2)
76.85	1.2404	15.7	(4,3,1)
85.82	1.1323	4.0	(4,4,4)

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Energy Properties

Formation Energy/atom

0.60453

eV/atom

Energy/atom

-21.99298

eV/atom

Energy above Hull

0.6045

eV/atom

Uncorrected Energy

-5.3257

eV/atom

Volume/atom

30.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

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 · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

13.4393

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.536%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1615

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.045

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Zr-based Alloy

Matrix Element

Zr · 0.500

Related Tasks

Related computation task IDs (5)

aaadbipw aaadokzd aaadusto aaaeowtm aaafbktq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631340

Reference Citation

The crystal structure and related material properties of SrLaZr2 were obtained from the Materials Project database (MP-ID: mp-631340, 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_SrLaZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54714380
_cell_length_b   5.54714380
_cell_length_c   5.54714380
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLaZr2
_chemical_formula_sum   'Sr1 La1 Zr2'
_cell_volume   120.69611084
_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  0.50000000  0.50000000  0.50000000  1.0
  La  La1  1  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr2  1  0.75000000  0.75000000  0.75000000  1.0
  Zr  Zr3  1  0.25000000  0.25000000  0.25000000  1.0

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