AsPdS

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10848 · Space group: P2_13 (#198)

Materials Project API

Basic Information

Formula

AsPdS

MP-ID

mp-10848

Elements

Sites

Density

6.5848

g/cm³

Volume

215.27

Å³

Cell a

5.9932

Cell b

5.9932

Cell c

5.9932

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_13

Point Group

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
20.96	4.2378	12.6	(1,1,0)
25.75	3.4602	37.8	(1,1,1)
29.82	2.9966	93.8	(2,0,0)
33.43	2.6802	48.3	(2,1,0)
36.73	2.4467	36.2	(2,1,1)
42.67	2.1189	52.5	(2,2,0)
45.40	1.9977	1.2	(2,2,1)
48.00	1.8952	3.5	(3,1,0)
50.51	1.8070	100.0	(3,1,1)
52.92	1.7301	20.5	(2,2,2)
55.26	1.6622	18.1	(3,2,0)
57.54	1.6018	21.2	(3,2,1)
64.06	1.4536	1.6	(4,1,0)
66.15	1.4126	2.4	(4,1,1)
68.21	1.3749	16.7	(3,3,1)
70.24	1.3401	14.8	(4,2,0)
72.24	1.3078	9.0	(4,2,1)
74.22	1.2778	3.2	(3,3,2)
78.13	1.2234	15.1	(4,2,2)
81.98	1.1754	2.9	(5,1,0)
83.89	1.1534	38.8	(5,1,1)
87.69	1.1129	10.2	(5,2,0)
89.59	1.0942	4.9	(5,2,1)

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Energy Properties

Formation Energy/atom

-0.40359

eV/atom

Energy/atom

-15.63760

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6376

eV/atom

Volume/atom

17.94

Å³

c/a Ratio

1.0000

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

K_VRH

100.205

GPa

G_VRH

37.791

GPa

Young's Modulus E

100.712

GPa

Poisson Ratio ν

0.332

Pugh Ratio K/G

2.652

Vickers Hardness Est.

2.349

GPa

Ductility

Brittle

Anisotropy

0.193

Lame λ

75.011

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.333

Element Family

Metalloid-Nonmetal

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

3.0536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.898%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1840

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.297

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

As-rich Multi-Component

Matrix Element

As · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1930

Homogeneous Poisson ν

0.3320

Debye Temperature

352.9

Sound Velocity

2,687.2

m/s

Homogeneity

0.3320

Related Tasks

Related computation task IDs (5)

aaadncdd aaadsmjd aaaeknbr aaaetxvg aaafxcxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10848

Reference Citation

The crystal structure and related material properties of AsPdS were obtained from the Materials Project database (MP-ID: mp-10848, 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_AsPdS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99319047
_cell_length_b   5.99319047
_cell_length_c   5.99319047
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPdS
_chemical_formula_sum   'As4 Pd4 S4'
_cell_volume   215.26540510
_cell_formula_units_Z   4
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  0.61193442  0.61193442  0.61193442  1.0
  As  As1  1  0.88806558  0.38806558  0.11193442  1.0
  As  As2  1  0.11193442  0.88806558  0.38806558  1.0
  As  As3  1  0.38806558  0.11193442  0.88806558  1.0
  Pd  Pd4  1  -0.00076464  0.50076464  0.49923536  1.0
  Pd  Pd5  1  0.50076464  0.49923536  -0.00076464  1.0
  Pd  Pd6  1  0.49923536  -0.00076464  0.50076464  1.0
  Pd  Pd7  1  0.00076464  0.00076464  0.00076464  1.0
  S  S8  1  0.60603236  0.89396764  0.10603236  1.0
  S  S9  1  0.89396764  0.10603236  0.60603236  1.0
  S  S10  1  0.10603236  0.60603236  0.89396764  1.0
  S  S11  1  0.39396764  0.39396764  0.39396764  1.0

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