LuInPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079085 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LuInPd

MP-ID

mp-1079085

Elements

Sites

Density

10.5742

g/cm³

Volume

186.66

Å³

Cell a

7.6226

Cell b

7.6226

Cell c

3.7094

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
23.34	3.8113	3.2	(2,-1,-1,0)
27.01	3.3007	7.9	(2,0,-2,0)
33.72	2.6583	100.0	(2,-1,-1,1)
36.00	2.4951	44.6	(3,-1,-2,0)
36.44	2.4658	80.6	(2,0,-2,1)
41.02	2.2005	39.7	(3,0,-3,0)
43.72	2.0703	11.5	(3,-1,-2,1)
43.72	2.0703	5.8	(3,-2,-1,1)
47.73	1.9057	2.8	(4,-2,-2,0)
49.12	1.8547	20.2	(0,0,0,2)
49.80	1.8309	5.3	(3,1,-4,0)
49.80	1.8309	10.5	(4,-1,-3,0)
54.10	1.6951	5.0	(4,-2,-2,1)
55.70	1.6503	1.3	(4,0,-4,0)
56.01	1.6418	17.1	(4,-1,-3,1)
56.95	1.6169	2.1	(2,0,-2,2)
61.20	1.5145	1.9	(5,-2,-3,0)
61.50	1.5078	1.6	(4,0,-4,1)
62.38	1.4885	5.9	(2,1,-3,2)
62.38	1.4885	11.8	(3,-1,-2,2)
64.71	1.4405	3.2	(5,-1,-4,0)
65.86	1.4182	19.2	(3,0,-3,2)
66.71	1.4021	10.1	(3,2,-5,1)
66.71	1.4021	20.2	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.79853

eV/atom

Energy/atom

-4.95211

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.7636

eV/atom

Volume/atom

20.74

Å³

c/a Ratio

0.4866

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

2.2388

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.245%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3803

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.688

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)

aaadnaun aaadsucw aaaemcmo aaaeuaab aaafxdoy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079085

Reference Citation

The crystal structure and related material properties of LuInPd were obtained from the Materials Project database (MP-ID: mp-1079085, 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_LuInPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62258804
_cell_length_b   7.62258804
_cell_length_c   3.70943057
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999741
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuInPd
_chemical_formula_sum   'Lu3 In3 Pd3'
_cell_volume   186.65635819
_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  1.00000000  0.40600151  0.50000000  1.0
  Lu  Lu1  1  0.59399849  0.59399849  0.50000000  1.0
  Lu  Lu2  1  0.40600151  1.00000000  0.50000000  1.0
  In  In3  1  1.00000000  0.73631896  0.00000000  1.0
  In  In4  1  0.26368104  0.26368104  -0.00000000  1.0
  In  In5  1  0.73631896  1.00000000  0.00000000  1.0
  Pd  Pd6  1  0.33333300  0.66666700  -0.00000000  1.0
  Pd  Pd7  1  0.66666700  0.33333300  0.00000000  1.0
  Pd  Pd8  1  -0.00000000  0.00000000  0.50000000  1.0

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