LuZnPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1087473 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LuZnPd

MP-ID

mp-1087473

Elements

Sites

Density

10.3766

g/cm³

Volume

166.49

Å³

Cell a

7.1064

Cell b

7.1062

Cell c

3.8069

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
14.39	6.1543	1.1	(1,0,-1,0)
14.39	6.1542	2.2	(1,-1,0,0)
23.37	3.8069	7.7	(0,0,0,1)
25.06	3.5532	16.2	(2,-1,-1,0)
25.06	3.5531	8.1	(1,-2,1,0)
29.02	3.0772	5.9	(2,0,-2,0)
29.02	3.0771	11.8	(2,-2,0,0)
34.53	2.5975	100.0	(2,-1,-1,1)
34.53	2.5975	50.0	(1,-2,1,1)
37.58	2.3931	41.4	(2,0,-2,1)
37.59	2.3931	82.8	(2,-2,0,1)
38.71	2.3261	16.9	(3,-1,-2,0)
38.71	2.3261	8.4	(1,2,-3,0)
38.71	2.3261	8.4	(3,-2,-1,0)
38.71	2.3261	16.9	(2,-3,1,0)
44.15	2.0515	17.3	(3,0,-3,0)
44.15	2.0514	34.5	(3,-3,0,0)
45.71	1.9849	9.7	(3,-1,-2,1)
45.71	1.9849	9.7	(3,-2,-1,1)
45.71	1.9849	9.7	(2,-3,1,1)
47.78	1.9035	34.6	(0,0,0,2)
51.43	1.7766	2.4	(2,2,-4,0)
51.43	1.7766	2.4	(4,-2,-2,0)
51.44	1.7766	2.4	(2,-4,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.77209

eV/atom

Energy/atom

-4.42586

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.1037

eV/atom

Volume/atom

18.50

Å³

c/a Ratio

0.5357

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

1.1672

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.552%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3818

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.596

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)

aaadndts aaadsvqs aaaemafh aaaeubeg aaafixvn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1087473

Reference Citation

The crystal structure and related material properties of LuZnPd were obtained from the Materials Project database (MP-ID: mp-1087473, 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_LuZnPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.10636330
_cell_length_b   7.10620201
_cell_length_c   3.80689338
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99924541
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuZnPd
_chemical_formula_sum   'Lu3 Zn3 Pd3'
_cell_volume   166.49055587
_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  0.59687826  0.59692260  0.00000000  1.0
  Lu  Lu1  1  0.40312174  0.00004434  0.00000000  1.0
  Lu  Lu2  1  0.00000000  0.40305759  0.00000000  1.0
  Zn  Zn3  1  0.25342201  0.25341812  0.50000000  1.0
  Zn  Zn4  1  0.74657799  -0.00000289  0.50000000  1.0
  Zn  Zn5  1  0.00000000  0.74658110  0.50000000  1.0
  Pd  Pd6  1  -0.00000000  0.00000116  -0.00000000  1.0
  Pd  Pd7  1  0.66666260  0.33332030  0.50000000  1.0
  Pd  Pd8  1  0.33333740  0.66665869  0.50000000  1.0

Get direct link