LuAlPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-973629 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LuAlPd

MP-ID

mp-973629

Elements

Sites

Density

9.0612

g/cm³

Volume

169.53

Å³

Cell a

7.2715

Cell b

7.2743

Cell c

3.7004

α Angle

90.00

β Angle

90.00

γ Angle

119.99

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
14.06	6.3005	7.5	(0,1,-1,0)
14.06	6.2981	14.7	(1,0,-1,0)
24.05	3.7004	27.4	(0,0,0,1)
24.47	3.6371	43.1	(1,1,-2,0)
24.48	3.6358	21.2	(2,-1,-1,0)
27.96	3.1908	1.8	(0,1,-1,1)
27.97	3.1905	3.4	(1,0,-1,1)
28.33	3.1503	15.5	(0,2,-2,0)
28.34	3.1491	30.9	(2,0,-2,0)
34.58	2.5939	100.0	(1,1,-2,1)
34.59	2.5934	49.4	(2,-1,-1,1)
37.49	2.3987	53.2	(0,2,-2,1)
37.50	2.3982	53.9	(2,-2,0,1)
37.50	2.3982	53.9	(2,0,-2,1)
37.78	2.3812	14.7	(1,2,-3,0)
37.79	2.3809	7.2	(2,-3,1,0)
37.79	2.3809	7.2	(2,1,-3,0)
37.80	2.3802	14.8	(3,-1,-2,0)
43.07	2.1002	17.4	(0,3,-3,0)
43.09	2.0994	34.4	(3,0,-3,0)
45.29	2.0025	13.5	(1,2,-3,1)
45.29	2.0022	13.2	(2,1,-3,1)
45.30	2.0019	13.4	(3,-1,-2,1)
49.25	1.8502	32.3	(0,0,0,2)

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Energy Properties

Formation Energy/atom

-0.89983

eV/atom

Energy/atom

-5.38222

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5203

eV/atom

Volume/atom

18.84

Å³

c/a Ratio

0.5089

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.333

Element Family

Lanthanide

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

0.7134

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.998%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3842

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Lu-rich Multi-Component

Matrix Element

Lu · 0.333

Related Tasks

Related computation task IDs (5)

aaadnbyt aaadsoqo aaaemanf aaaetzjd aaafcpfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973629

Reference Citation

The crystal structure and related material properties of LuAlPd were obtained from the Materials Project database (MP-ID: mp-973629, 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_LuAlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27153696
_cell_length_b   7.27429042
_cell_length_c   3.70043667
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98748418
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuAlPd
_chemical_formula_sum   'Lu3 Al3 Pd3'
_cell_volume   169.53337895
_cell_formula_units_Z   3
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  0.58821303  0.00000100  0.49999900  1.0
  Lu  Lu1  1  0.00044193  0.58864437  0.49999900  1.0
  Lu  Lu2  1  0.41179655  0.41135563  0.49999900  1.0
  Al  Al3  1  0.24919716  0.00000000  0.00000000  1.0
  Al  Al4  1  0.00004210  0.24971416  0.00000000  1.0
  Al  Al5  1  0.75032794  0.75028584  -0.00000000  1.0
  Pd  Pd6  1  0.99952807  1.00000000  0.49999900  1.0
  Pd  Pd7  1  0.33326405  0.66617087  0.00000000  1.0
  Pd  Pd8  1  0.66709318  0.33382913  -0.00000000  1.0

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