LiPdW2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631333 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiPdW2

MP-ID

mp-631333

Elements

Sites

Density

13.3275

g/cm³

Volume

59.94

Å³

Cell a

4.3927

Cell b

4.3927

Cell c

4.3927

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

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 11)

2θ	d (Å)	I	hkl
24.82	3.5866	12.1	(1,1,1)
28.74	3.1061	35.1	(1,1,0)
41.10	2.1964	100.0	(2,1,1)
48.61	1.8731	5.7	(2,2,1)
50.92	1.7933	10.0	(2,2,2)
59.52	1.5531	16.9	(2,2,0)
65.49	1.4252	2.3	(3,2,2)
67.42	1.3891	13.2	(3,2,1)
74.88	1.2681	34.4	(3,3,2)
80.31	1.1955	1.7	(3,3,3)
89.18	1.0982	11.5	(4,2,2)

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Energy Properties

Formation Energy/atom

0.78628

eV/atom

Energy/atom

-31.23440

eV/atom

Energy above Hull

0.9946

eV/atom

Uncorrected Energy

-7.4755

eV/atom

Volume/atom

14.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

189.875

GPa

G_VRH

-11.430

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.531

Pugh Ratio K/G

-16.612

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-42.379

Lame λ

197.495

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

W · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.4671

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.214%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5782

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.744

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.474

Family

W-rich Multi-Component

Matrix Element

W · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-42.3790

Homogeneous Poisson ν

0.5310

Homogeneity

0.5310

Related Tasks

Related computation task IDs (2)

aaabxnaj aaadxzzr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631333

Reference Citation

The crystal structure and related material properties of LiPdW2 were obtained from the Materials Project database (MP-ID: mp-631333, 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_LiPdW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39270996
_cell_length_b   4.39270996
_cell_length_c   4.39270996
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPdW2
_chemical_formula_sum   'Li1 Pd1 W2'
_cell_volume   59.93528687
_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
  Li  Li0  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.50000000  0.50000000  0.50000000  1.0
  W  W2  1  0.75000000  0.75000000  0.75000000  1.0
  W  W3  1  0.25000000  0.25000000  0.25000000  1.0

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