ZrAsPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-669436 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

ZrAsPd

MP-ID

mp-669436

Elements

Sites

Density

8.7438

g/cm³

Volume

517.63

Å³

Cell a

3.9065

Cell b

6.7629

Cell c

19.5929

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
13.85	6.3928	1.6	(0,1,1)
15.92	5.5655	1.1	(0,1,2)
18.11	4.8982	1.6	(0,0,4)
22.41	3.9670	1.1	(0,1,4)
23.22	3.8311	5.5	(1,0,1)
32.17	2.7828	3.0	(0,2,4)
35.04	2.5606	100.0	(1,1,5)
35.10	2.5567	45.5	(1,2,0)
35.41	2.5352	4.0	(1,2,1)
37.79	2.3808	83.3	(1,2,3)
38.31	2.3494	4.2	(1,1,6)
38.32	2.3490	3.3	(0,2,6)
39.12	2.3028	22.9	(0,1,8)
39.61	2.2753	39.8	(1,0,7)
39.77	2.2665	1.2	(1,2,4)
40.27	2.2395	1.6	(0,3,1)
41.09	2.1969	24.3	(0,3,2)
41.90	2.1562	16.6	(0,2,7)
42.20	2.1412	2.2	(1,2,5)
43.68	2.0723	4.2	(0,1,9)
45.03	2.0131	2.6	(1,2,6)
45.74	1.9838	16.0	(1,1,8)
46.34	1.9593	14.0	(0,0,10)
46.47	1.9540	29.8	(0,3,5)

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Energy Properties

Formation Energy/atom

-0.91532

eV/atom

Energy/atom

-7.04789

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1369

eV/atom

Volume/atom

17.25

Å³

c/a Ratio

5.0155

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

Zr · 0.333

Element Family

4d-TM

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

0.6913

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.378%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4055

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.222

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.555

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.333

Related Tasks

Related computation task IDs (2)

aaadvred aaagaaif

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669436

Reference Citation

The crystal structure and related material properties of ZrAsPd were obtained from the Materials Project database (MP-ID: mp-669436, 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_ZrAsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90649303
_cell_length_b   6.76291413
_cell_length_c   19.59287482
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrAsPd
_chemical_formula_sum   'Zr10 As10 Pd10'
_cell_volume   517.62958536
_cell_formula_units_Z   10
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
  Zr  Zr0  1  0.50000000  0.97167619  0.68283008  1.0
  Zr  Zr1  1  -0.00000000  0.15462655  0.00000000  1.0
  Zr  Zr2  1  -0.00000000  0.54346875  0.87775875  1.0
  Zr  Zr3  1  0.50000000  0.45653125  0.37775875  1.0
  Zr  Zr4  1  0.50000000  0.45653125  0.62224125  1.0
  Zr  Zr5  1  -0.00000000  0.54346875  0.12224125  1.0
  Zr  Zr6  1  0.00000000  0.02832381  0.18283008  1.0
  Zr  Zr7  1  0.50000000  0.84537345  0.50000000  1.0
  Zr  Zr8  1  0.00000000  0.02832381  0.81716992  1.0
  Zr  Zr9  1  0.50000000  0.97167619  0.31716992  1.0
  As  As10  1  0.00000000  0.75651330  0.40149973  1.0
  As  As11  1  0.50000000  0.25245333  0.50000000  1.0
  As  As12  1  0.50000000  0.24348670  0.09850027  1.0
  As  As13  1  -0.00000000  0.25999090  0.30305779  1.0
  As  As14  1  0.50000000  0.74000910  0.19694221  1.0
  As  As15  1  0.50000000  0.74000910  0.80305779  1.0
  As  As16  1  0.50000000  0.24348670  0.90149973  1.0
  As  As17  1  0.00000000  0.74754667  0.00000000  1.0
  As  As18  1  -0.00000000  0.25999090  0.69694221  1.0
  As  As19  1  0.00000000  0.75651330  0.59850027  1.0
  Pd  Pd20  1  -0.00000000  0.11879107  0.42376487  1.0
  Pd  Pd21  1  0.50000000  0.35228027  0.22153317  1.0
  Pd  Pd22  1  0.50000000  0.48859271  0.00000000  1.0
  Pd  Pd23  1  0.50000000  0.35228027  0.77846683  1.0
  Pd  Pd24  1  0.00000000  0.64771973  0.27846683  1.0
  Pd  Pd25  1  0.00000000  0.64771973  0.72153317  1.0
  Pd  Pd26  1  0.50000000  0.88120893  0.07623513  1.0
  Pd  Pd27  1  0.50000000  0.88120893  0.92376487  1.0
  Pd  Pd28  1  0.00000000  0.11879107  0.57623513  1.0
  Pd  Pd29  1  -0.00000000  0.51140729  0.50000000  1.0

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