CaZrZn4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203218 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

CaZrZn4

MP-ID

mp-3203218

Elements

Sites

Density

5.6238

g/cm³

Volume

116.02

Å³

Cell a

4.3628

Cell b

4.3628

Cell c

7.0386

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

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
12.58	7.0386	56.3	(0,0,0,1)
25.31	3.5193	5.7	(0,0,0,2)
34.84	2.5752	100.0	(1,0,-1,2)
38.37	2.3462	6.3	(0,0,0,3)
41.39	2.1814	28.5	(1,1,-2,0)
41.39	2.1814	56.9	(2,-1,-1,0)
43.43	2.0836	10.7	(2,-1,-1,1)
43.43	2.0836	5.3	(1,-2,1,1)
45.51	1.9932	20.0	(1,0,-1,3)
49.14	1.8541	3.8	(2,-1,-1,2)
49.14	1.8541	1.9	(1,-2,1,2)
51.97	1.7597	4.3	(0,0,0,4)
55.18	1.6645	8.4	(2,0,-2,2)
55.18	1.6645	16.8	(2,-2,0,2)
57.71	1.5976	7.0	(2,-1,-1,3)
57.71	1.5976	3.5	(1,-2,1,3)
57.80	1.5951	2.6	(1,0,-1,4)
63.19	1.4714	4.8	(2,0,-2,3)
63.19	1.4714	2.4	(2,-2,0,3)
66.41	1.4077	4.2	(0,0,0,5)
68.51	1.3696	7.1	(2,-1,-1,4)
68.51	1.3696	3.5	(1,-2,1,4)
71.27	1.3233	3.7	(2,1,-3,2)
71.27	1.3233	7.4	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.35994

eV/atom

Energy/atom

-11.26502

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.2650

eV/atom

Volume/atom

19.34

Å³

c/a Ratio

1.6133

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Zn · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.2955

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.816%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2477

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.463

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.791

Family

Zn-based Alloy

Matrix Element

Zn · 0.667

Related Tasks

Related computation task IDs (1)

aaahagms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203218

Reference Citation

The crystal structure and related material properties of CaZrZn4 were obtained from the Materials Project database (MP-ID: mp-3203218, 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_CaZrZn4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36276944
_cell_length_b   4.36276884
_cell_length_c   7.03861508
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998978
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrZn4
_chemical_formula_sum   'Ca1 Zr1 Zn4'
_cell_volume   116.02253675
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr1  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn2  1  0.66666600  0.33333200  0.29886724  1.0
  Zn  Zn3  1  0.33333400  0.66666800  0.29886724  1.0
  Zn  Zn4  1  0.66666600  0.33333200  0.70113376  1.0
  Zn  Zn5  1  0.33333400  0.66666800  0.70113376  1.0

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