YbLuPd2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-981314 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

YbLuPd2

MP-ID

mp-981314

Elements

Sites

Density

11.6761

g/cm³

Volume

79.76

Å³

Cell a

4.8317

Cell b

4.8317

Cell c

4.8317

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 8)

2θ	d (Å)	I	hkl
26.08	3.4166	6.2	(1,1,0)
37.22	2.4159	100.0	(2,1,1)
46.01	1.9726	2.0	(2,2,2)
53.65	1.7083	17.4	(2,2,0)
60.60	1.5279	2.7	(3,2,1)
67.11	1.3948	35.4	(3,1,0)
79.32	1.2079	11.1	(4,2,2)
85.21	1.1389	1.4	(3,0,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.99969

eV/atom

Energy/atom

-31.13223

eV/atom

Energy above Hull

0.0125

eV/atom

Uncorrected Energy

-31.1322

eV/atom

Volume/atom

19.94

Å³

c/a Ratio

1.0000

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

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.179%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5110

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.420

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (5)

aaadnuyr aaadwmty aaaeshml aaafjbin aaahbbdu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981314

Reference Citation

The crystal structure and related material properties of YbLuPd2 were obtained from the Materials Project database (MP-ID: mp-981314, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_YbLuPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83174156
_cell_length_b   4.83174156
_cell_length_c   4.83174156
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbLuPd2
_chemical_formula_sum   'Yb1 Lu1 Pd2'
_cell_volume   79.76201044
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu1  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd2  1  0.25000000  0.25000000  0.25000000  1.0
  Pd  Pd3  1  0.75000000  0.75000000  0.75000000  1.0

Get direct link