Lu3Sc2PPb3

High-Entropy Materials HEA

MP-ID: mp-3292547 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Lu3Sc2PPb3

MP-ID

mp-3292547

Elements

Sites

Density

9.6401

g/cm³

Volume

436.62

Å³

Cell a

8.8054

Cell b

8.8054

Cell c

6.5025

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

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
11.60	7.6257	3.3	(1,0,-1,0)
20.17	4.4027	27.3	(2,-1,-1,0)
23.33	3.8128	5.9	(2,0,-2,0)
24.42	3.6457	2.9	(2,-1,-1,1)
24.42	3.6457	1.5	(1,1,-2,1)
27.43	3.2513	54.4	(0,0,0,2)
29.88	2.9908	1.6	(1,0,-1,2)
31.03	2.8822	10.0	(3,-1,-2,0)
31.03	2.8822	5.0	(2,1,-3,0)
34.02	2.6350	100.0	(3,-1,-2,1)
34.02	2.6350	50.0	(2,1,-3,1)
34.29	2.6154	51.9	(2,-1,-1,2)
35.31	2.5419	24.3	(3,0,-3,0)
36.31	2.4739	5.5	(2,0,-2,2)
41.89	2.1568	10.5	(3,-1,-2,2)
42.75	2.1150	2.0	(4,-1,-3,0)
43.40	2.0851	3.7	(2,-4,2,1)
43.40	2.0851	7.5	(4,-2,-2,1)
45.08	2.0113	27.5	(4,-1,-3,1)
45.28	2.0025	7.8	(3,0,-3,2)
47.70	1.9064	5.3	(4,0,-4,0)
50.04	1.8228	2.0	(2,-4,2,2)
50.04	1.8228	4.0	(4,-2,-2,2)
52.29	1.7495	1.0	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.89467

eV/atom

Energy/atom

-35.88290

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.8829

eV/atom

Volume/atom

24.26

Å³

c/a Ratio

0.7385

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.7520

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.201%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4942

smaller = more stable mixing

VEC

3.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.554

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292547

Reference Citation

The crystal structure and related material properties of Lu3Sc2PPb3 were obtained from the Materials Project database (MP-ID: mp-3292547, 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

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Raw CIF Data

# generated using pymatgen
data_Lu3Sc2PPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80536408
_cell_length_b   8.80536440
_cell_length_c   6.50251655
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000613
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Sc2PPb3
_chemical_formula_sum   'Lu6 Sc4 P2 Pb6'
_cell_volume   436.62311334
_cell_formula_units_Z   2
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  0.23979751  1.00000000  0.25000000  1.0
  Lu  Lu1  1  0.76020249  0.00000000  0.75000000  1.0
  Lu  Lu2  1  1.00000000  0.23979751  0.25000000  1.0
  Lu  Lu3  1  0.00000000  0.76020249  0.75000000  1.0
  Lu  Lu4  1  0.23979751  0.23979751  0.75000000  1.0
  Lu  Lu5  1  0.76020249  0.76020249  0.25000000  1.0
  Sc  Sc6  1  0.33333300  0.66666700  0.50000000  1.0
  Sc  Sc7  1  0.66666700  0.33333300  0.50000000  1.0
  Sc  Sc8  1  0.66666700  0.33333300  0.00000000  1.0
  Sc  Sc9  1  0.33333300  0.66666700  0.00000000  1.0
  P  P10  1  0.00000000  0.00000000  0.00000000  1.0
  P  P11  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb12  1  0.40263249  1.00000000  0.75000000  1.0
  Pb  Pb13  1  1.00000000  0.40263249  0.75000000  1.0
  Pb  Pb14  1  0.40263249  0.40263249  0.25000000  1.0
  Pb  Pb15  1  0.59736751  0.00000000  0.25000000  1.0
  Pb  Pb16  1  0.00000000  0.59736751  0.25000000  1.0
  Pb  Pb17  1  0.59736751  0.59736751  0.75000000  1.0

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