AsPdSe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10849 · Space group: P2_13 (#198)

Materials Project API

Basic Information

Formula

AsPdSe

MP-ID

mp-10849

Elements

Sites

Density

7.4637

g/cm³

Volume

231.65

Å³

Cell a

6.1415

Cell b

6.1415

Cell c

6.1415

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 24)

2θ	d (Å)	I	hkl
25.11	3.5458	4.9	(1,1,-1)
25.11	3.5458	4.9	(1,1,1)
25.11	3.5458	4.9	(1,-1,1)
25.11	3.5458	4.9	(1,-1,-1)
29.08	3.0708	100.0	(2,0,0)
32.60	2.7466	15.5	(2,1,0)
32.60	2.7466	15.5	(0,2,-1)
32.60	2.7466	15.5	(2,0,-1)
32.60	2.7466	15.5	(2,0,1)
32.60	2.7466	15.5	(0,2,1)
32.60	2.7466	15.5	(2,-1,0)
35.81	2.5073	6.9	(1,2,-1)
35.81	2.5073	13.7	(2,1,-1)
35.81	2.5073	6.9	(2,1,1)
35.81	2.5073	6.9	(1,2,1)
35.81	2.5073	6.9	(1,-1,2)
35.81	2.5073	13.7	(1,1,2)
35.81	2.5073	6.9	(2,-1,1)
35.81	2.5073	6.9	(1,-1,-2)
35.81	2.5073	6.9	(2,-1,-1)
35.81	2.5073	6.9	(1,-2,-1)
41.59	2.1714	9.1	(2,2,0)
41.59	2.1714	9.1	(0,2,-2)
41.59	2.1714	9.1	(2,0,-2)

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Energy Properties

Formation Energy/atom

-0.38690

eV/atom

Energy/atom

-17.71341

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.7134

eV/atom

Volume/atom

19.30

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

95.795

GPa

G_VRH

35.985

GPa

Young's Modulus E

95.942

GPa

Poisson Ratio ν

0.333

Pugh Ratio K/G

2.662

Vickers Hardness Est.

2.174

GPa

Ductility

Brittle

Anisotropy

0.252

Lame λ

71.805

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.478%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1699

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

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

0.2520

Homogeneous Poisson ν

0.3330

Debye Temperature

368.2

Sound Velocity

2,463.1

m/s

Homogeneity

0.3330

Related Tasks

Related computation task IDs (5)

aaadnatd aaadsxdy aaaelnxg aaaetweu aaafivxu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10849

Reference Citation

The crystal structure and related material properties of AsPdSe were obtained from the Materials Project database (MP-ID: mp-10849, 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_AsPdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14152941
_cell_length_b   6.14152941
_cell_length_c   6.14152941
_cell_angle_alpha   90.00015393
_cell_angle_beta   90.00001922
_cell_angle_gamma   89.99976901
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPdSe
_chemical_formula_sum   'As4 Pd4 Se4'
_cell_volume   231.64856152
_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  0.11551809  0.88448191  0.38448191  1.0
  As  As1  1  0.88448091  0.38448091  0.11551909  1.0
  As  As2  1  0.61551909  0.61551809  0.61551909  1.0
  As  As3  1  0.38448091  0.11551809  0.88448191  1.0
  Pd  Pd4  1  0.99269576  0.50730424  0.49269576  1.0
  Pd  Pd5  1  0.50730324  0.49269676  0.99269676  1.0
  Pd  Pd6  1  0.49269576  0.99269576  0.50730424  1.0
  Pd  Pd7  1  0.00730424  0.00730424  0.00730424  1.0
  Se  Se8  1  0.11291900  0.61291800  0.88708200  1.0
  Se  Se9  1  0.88708200  0.11291900  0.61291800  1.0
  Se  Se10  1  0.61291800  0.88708100  0.11291700  1.0
  Se  Se11  1  0.38708200  0.38708300  0.38708100  1.0

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