CaZnPb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1096880 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

CaZnPb

MP-ID

mp-1096880

Elements

Sites

Density

6.9553

g/cm³

Volume

149.31

Å³

Cell a

4.7289

Cell b

4.7289

Cell c

7.7094

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
21.70	4.0954	35.2	(1,0,-1,0)
23.07	3.8547	44.3	(0,0,0,2)
24.61	3.6167	100.0	(1,0,-1,1)
31.88	2.8069	82.3	(1,0,-1,2)
38.06	2.3645	98.5	(2,-1,-1,0)
41.48	2.1767	62.1	(1,0,-1,3)
44.23	2.0477	6.1	(2,0,-2,0)
44.98	2.0155	48.9	(2,-1,-1,2)
45.85	1.9791	20.3	(2,0,-2,1)
47.16	1.9273	6.9	(0,0,0,4)
50.47	1.8084	22.3	(2,0,-2,2)
52.47	1.7439	2.0	(1,0,-1,4)
57.55	1.6015	23.9	(2,0,-2,3)
59.74	1.5479	5.2	(3,-1,-2,0)
61.06	1.5176	17.9	(3,-1,-2,1)
62.13	1.4939	18.3	(2,-1,-1,4)
64.59	1.4430	23.7	(1,0,-1,5)
64.92	1.4364	20.6	(3,-1,-2,2)
68.77	1.3651	17.1	(3,0,-3,0)
71.10	1.3259	8.6	(3,-2,-1,3)
71.10	1.3259	17.2	(3,-1,-2,3)
73.61	1.2868	12.0	(3,0,-3,2)
73.74	1.2849	1.1	(0,0,0,6)
77.49	1.2317	14.2	(2,0,-2,5)

Get direct link

Energy Properties

Formation Energy/atom

-0.37703

eV/atom

Energy/atom

-2.70303

eV/atom

Energy above Hull

0.0005

eV/atom

Uncorrected Energy

-24.5592

eV/atom

Volume/atom

24.88

Å³

c/a Ratio

1.6303

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

Ca · 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

0.2191

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.478%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5430

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.469

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.429

Family

Ca-rich Multi-Component

Matrix Element

Ca · 0.333

Related Tasks

Related computation task IDs (5)

aaadoqsd aaadvrab aaaegxjt aaaeppvp aaafblao

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1096880

Reference Citation

The crystal structure and related material properties of CaZnPb were obtained from the Materials Project database (MP-ID: mp-1096880, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CaZnPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72893416
_cell_length_b   4.72893416
_cell_length_c   7.70937428
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000081
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnPb
_chemical_formula_sum   'Ca2 Zn2 Pb2'
_cell_volume   149.30566744
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.98952614  1.0
  Ca  Ca1  1  0.00000000  -0.00000000  0.48952614  1.0
  Zn  Zn2  1  0.66666700  0.33333300  0.30309441  1.0
  Zn  Zn3  1  0.33333300  0.66666700  0.80309441  1.0
  Pb  Pb4  1  0.66666700  0.33333300  0.70737846  1.0
  Pb  Pb5  1  0.33333300  0.66666700  0.20737846  1.0

Get direct link