As4Pd5Pb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-936855 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

As4Pd5Pb

MP-ID

mp-936855

Elements

Sites

Density

9.1490

g/cm³

Volume

377.15

Å³

Cell a

6.8721

Cell b

6.8721

Cell c

9.7398

α Angle

74.58

β Angle

74.58

γ Angle

59.46

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
15.16	5.8450	5.4	(1,0,0)
15.60	5.6810	8.0	(1,1,0)
16.61	5.3383	2.5	(1,0,1)
19.14	4.6362	10.1	(0,0,2)
19.18	4.6268	9.6	(1,0,-1)
20.69	4.2928	7.4	(1,1,2)
26.05	3.4212	18.0	(2,1,1)
26.15	3.4080	9.7	(1,-1,0)
26.35	3.3822	46.2	(1,0,-2)
26.93	3.3106	3.7	(2,1,0)
27.89	3.1988	12.4	(1,-1,1)
28.33	3.1504	1.6	(1,1,-2)
30.51	2.9296	74.0	(1,0,3)
30.59	2.9225	13.2	(2,0,0)
30.59	2.9224	71.7	(2,0,1)
31.02	2.8831	88.6	(2,1,-1)
31.50	2.8405	7.3	(2,2,0)
32.61	2.7459	3.9	(1,-1,2)
33.57	2.6694	18.5	(2,0,-1)
33.58	2.6692	3.9	(2,0,2)
33.97	2.6387	13.9	(2,1,3)
34.91	2.5702	1.1	(1,0,-3)
37.13	2.4211	9.2	(1,1,4)
37.36	2.4068	4.3	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.30375

eV/atom

Energy/atom

-23.29550

eV/atom

Energy above Hull

0.0548

eV/atom

Uncorrected Energy

-5.1138

eV/atom

Volume/atom

18.86

Å³

c/a Ratio

1.4173

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0059

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9433

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8430

J/mol·K

Ω Parameter

12.8555

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.403%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0427

smaller = more stable mixing

VEC

6.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.860

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8587

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.440

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (1)

aaaeaqig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-936855

Reference Citation

The crystal structure and related material properties of As4Pd5Pb were obtained from the Materials Project database (MP-ID: mp-936855, 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_As4Pd5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87209221
_cell_length_b   6.87209221
_cell_length_c   9.73982436
_cell_angle_alpha   74.58495837
_cell_angle_beta   74.58495837
_cell_angle_gamma   59.46138801
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As4Pd5Pb
_chemical_formula_sum   'As8 Pd10 Pb2'
_cell_volume   377.14920402
_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
  As  As0  1  0.21266700  0.56682000  0.93995600  1.0
  As  As1  1  0.38432100  0.03406800  0.85987700  1.0
  As  As2  1  0.85821700  0.16274900  0.75741200  1.0
  As  As3  1  0.44417800  0.73921100  0.54717300  1.0
  As  As4  1  0.56682000  0.21266700  0.43995600  1.0
  As  As5  1  0.03406800  0.38432100  0.35987700  1.0
  As  As6  1  0.16274900  0.85821700  0.25741200  1.0
  As  As7  1  0.73921100  0.44417800  0.04717300  1.0
  Pd  Pd8  1  0.04560300  0.96660300  0.00142100  1.0
  Pd  Pd9  1  0.79982200  0.80264200  0.89731900  1.0
  Pd  Pd10  1  0.56328600  0.61799200  0.80434400  1.0
  Pd  Pd11  1  0.24602700  0.13046600  0.61793400  1.0
  Pd  Pd12  1  0.47551600  0.34507300  0.67823200  1.0
  Pd  Pd13  1  0.80264200  0.79982200  0.39731900  1.0
  Pd  Pd14  1  0.96660300  0.04560300  0.50142100  1.0
  Pd  Pd15  1  0.34507300  0.47551600  0.17823200  1.0
  Pd  Pd16  1  0.61799200  0.56328600  0.30434400  1.0
  Pd  Pd17  1  0.13046600  0.24602700  0.11793400  1.0
  Pb  Pb18  1  0.98834100  0.61108900  0.65154000  1.0
  Pb  Pb19  1  0.61108900  0.98834100  0.15154000  1.0

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