CaZrPd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631394 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

CaZrPd

MP-ID

mp-631394

Elements

Sites

Density

5.4604

g/cm³

Volume

72.29

Å³

Cell a

4.6760

Cell b

4.6760

Cell c

4.6760

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 13)

2θ	d (Å)	I	hkl
23.30	3.8179	8.9	(1,1,1)
26.97	3.3064	55.8	(1,1,0)
38.51	2.3380	100.0	(2,1,1)
45.49	1.9938	4.0	(2,2,1)
47.64	1.9090	15.6	(2,2,2)
55.59	1.6532	16.5	(2,2,0)
61.08	1.5171	1.6	(3,2,2)
62.85	1.4787	20.3	(3,2,1)
69.66	1.3498	32.7	(3,3,2)
74.57	1.2726	1.1	(3,3,3)
82.52	1.1690	10.1	(4,2,2)
87.21	1.1178	1.1	(4,3,2)
88.77	1.1021	10.1	(4,3,3)

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Energy Properties

Formation Energy/atom

0.76850

eV/atom

Energy/atom

-16.81434

eV/atom

Energy above Hull

1.2876

eV/atom

Uncorrected Energy

-4.4805

eV/atom

Volume/atom

24.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

K_VRH

48.867

GPa

G_VRH

-89.048

GPa

Young's Modulus E

GPa

Poisson Ratio ν

2.821

Pugh Ratio K/G

-0.549

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

13.557

Lame λ

108.232

GPa

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

0.3450

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.010%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5062

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.752

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

Ca-rich Multi-Component

Matrix Element

Ca · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

13.5570

Homogeneous Poisson ν

2.8210

Homogeneity

2.8210

Related Tasks

Related computation task IDs (5)

aaadnsrr aaadwkbe aaaefjdb aaaetscu aaafckmx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631394

Reference Citation

The crystal structure and related material properties of CaZrPd were obtained from the Materials Project database (MP-ID: mp-631394, 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_CaZrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67595572
_cell_length_b   4.67595572
_cell_length_c   4.67595572
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZrPd
_chemical_formula_sum   'Ca1 Zr1 Pd1'
_cell_volume   72.29298753
_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  0.75000000  0.75000000  0.75000000  1.0
  Zr  Zr1  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.00000000  0.00000000  0.00000000  1.0

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