Ca2Zn3Pt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201909 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ca2Zn3Pt

MP-ID

mp-3201909

Elements

Sites

Density

6.9012

g/cm³

Volume

226.89

Å³

Cell a

5.4011

Cell b

5.4011

Cell c

8.9808

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

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
18.97	4.6775	99.5	(1,0,-1,0)
19.77	4.4904	1.5	(0,0,0,2)
21.42	4.1485	5.0	(1,0,-1,1)
27.54	3.2393	31.7	(1,0,-1,2)
33.17	2.7005	30.1	(2,-1,-1,0)
35.61	2.5214	17.8	(1,0,-1,3)
38.92	2.3143	100.0	(2,-1,-1,2)
39.83	2.2633	38.4	(2,0,-2,1)
40.16	2.2452	25.4	(0,0,0,4)
43.64	2.0743	16.1	(0,2,-2,2)
43.64	2.0743	32.1	(2,0,-2,2)
44.78	2.0241	31.6	(1,0,-1,4)
49.45	1.8430	7.1	(2,0,-2,3)
51.71	1.7679	8.8	(2,1,-3,0)
51.71	1.7679	4.4	(3,-1,-2,0)
52.77	1.7346	1.4	(3,-1,-2,1)
53.04	1.7265	7.3	(2,-1,-1,4)
55.89	1.6450	12.2	(3,-1,-2,2)
56.85	1.6197	2.1	(2,0,-2,4)
59.27	1.5592	1.9	(0,3,-3,0)
59.27	1.5592	3.7	(3,0,-3,0)
60.85	1.5223	5.1	(2,1,-3,3)
60.85	1.5223	2.5	(3,-1,-2,3)
63.12	1.4729	7.8	(0,3,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.58510

eV/atom

Energy/atom

-15.96778

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9678

eV/atom

Volume/atom

18.91

Å³

c/a Ratio

1.6628

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.2433

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.714%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4410

smaller = more stable mixing

VEC

8.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.568

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Zn-based Alloy

Matrix Element

Zn · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeoj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201909

Reference Citation

The crystal structure and related material properties of Ca2Zn3Pt were obtained from the Materials Project database (MP-ID: mp-3201909, 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_Ca2Zn3Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40107857
_cell_length_b   5.40107887
_cell_length_c   8.98083486
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999817
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Zn3Pt
_chemical_formula_sum   'Ca4 Zn6 Pt2'
_cell_volume   226.88634783
_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  0.66666700  0.33333300  0.05476792  1.0
  Ca  Ca1  1  0.66666700  0.33333300  0.44523208  1.0
  Ca  Ca2  1  0.33333300  0.66666700  0.55476792  1.0
  Ca  Ca3  1  0.33333300  0.66666700  0.94523208  1.0
  Zn  Zn4  1  0.16371023  0.32741945  0.25000000  1.0
  Zn  Zn5  1  0.16370923  0.83629077  0.25000000  1.0
  Zn  Zn6  1  0.67258155  0.83629077  0.25000000  1.0
  Zn  Zn7  1  0.32741845  0.16371023  0.75000000  1.0
  Zn  Zn8  1  0.83629077  0.16371023  0.75000000  1.0
  Zn  Zn9  1  0.83628977  0.67258155  0.75000000  1.0
  Pt  Pt10  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt11  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link