LuAl2Pd5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025564 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

LuAl2Pd5

MP-ID

mp-1025564

Elements

Sites

Density

9.9980

g/cm³

Volume

126.40

Å³

Cell a

8.0160

Cell b

8.0160

Cell c

8.0160

α Angle

150.26

β Angle

150.26

γ Angle

42.55

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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 19)

2θ	d (Å)	I	hkl
11.85	7.4696	13.5	(1,1,-1)
22.42	3.9660	3.1	(1,0,-1)
28.14	3.1715	2.1	(2,1,-2)
30.74	2.9087	1.8	(1,-1,0)
33.05	2.7105	31.5	(2,0,-1)
36.07	2.4899	14.7	(3,3,-3)
39.26	2.2949	100.0	(3,1,-2)
44.03	2.0568	40.3	(1,-1,1)
45.76	1.9830	2.2	(2,0,-2)
48.77	1.8674	9.4	(4,4,-4)
58.18	1.5857	14.5	(4,2,-4)
64.02	1.4544	13.0	(2,-2,0)
67.78	1.3826	13.8	(5,3,-5)
70.92	1.3289	12.3	(6,4,-5)
73.96	1.2815	6.1	(3,-1,-2)
75.74	1.2558	6.6	(5,1,-3)
77.74	1.2285	26.4	(4,0,-3)
84.42	1.1474	7.6	(6,2,-4)
84.69	1.1445	3.9	(7,5,-6)

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Energy Properties

Formation Energy/atom

-0.97471

eV/atom

Energy/atom

-5.71374

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-5.7137

eV/atom

Volume/atom

15.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0101

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.625

Element Family

4d-TM

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.4302

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.562%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3544

smaller = more stable mixing

VEC

7.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.125

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.573

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.625

Related Tasks

Related computation task IDs (5)

aaadodts aaadvsss aaadxvph aaaeqedt aaafbbpy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025564

Reference Citation

The crystal structure and related material properties of LuAl2Pd5 were obtained from the Materials Project database (MP-ID: mp-1025564, 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_LuAl2Pd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01599418
_cell_length_b   8.01599418
_cell_length_c   8.01599418
_cell_angle_alpha   150.26490533
_cell_angle_beta   150.26490533
_cell_angle_gamma   42.55268951
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuAl2Pd5
_chemical_formula_sum   'Lu1 Al2 Pd5'
_cell_volume   126.39732798
_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
  Lu  Lu0  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.25315300  0.25315300  0.00000000  1.0
  Al  Al2  1  0.74684700  0.74684700  0.00000000  1.0
  Pd  Pd3  1  0.64258800  0.14258800  0.50000000  1.0
  Pd  Pd4  1  0.35741200  0.85741200  0.50000000  1.0
  Pd  Pd5  1  0.14258800  0.64258800  0.50000000  1.0
  Pd  Pd6  1  0.85741200  0.35741200  0.50000000  1.0
  Pd  Pd7  1  0.50000000  0.50000000  0.00000000  1.0

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