Sc5Pb3Se

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296533 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Sc5Pb3Se

MP-ID

mp-3296533

Elements

Sites

Density

7.3598

g/cm³

Volume

417.56

Å³

Cell a

8.6565

Cell b

8.6565

Cell c

6.4342

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
11.80	7.4968	3.4	(1,0,-1,0)
20.52	4.3283	12.5	(2,-1,-1,0)
23.74	3.7484	43.9	(2,0,-2,0)
24.79	3.5913	100.0	(2,-1,-1,1)
27.73	3.2171	35.2	(0,0,0,2)
30.23	2.9564	6.4	(1,0,-1,2)
34.59	2.5932	91.0	(3,-1,-2,1)
34.74	2.5820	83.0	(2,-1,-1,2)
35.94	2.4989	50.6	(3,0,-3,0)
36.82	2.4413	17.9	(2,0,-2,2)
42.51	2.1264	3.6	(3,-1,-2,2)
42.51	2.1264	1.8	(2,1,-3,2)
43.53	2.0792	6.7	(4,-1,-3,0)
44.15	2.0512	14.7	(4,-2,-2,1)
45.87	1.9785	60.3	(4,-1,-3,1)
45.99	1.9735	8.3	(3,0,-3,2)
47.30	1.9217	19.3	(2,-1,-1,3)
50.85	1.7957	5.5	(4,-2,-2,2)
50.85	1.7957	2.7	(2,2,-4,2)
52.40	1.7463	15.2	(4,-1,-3,2)
53.26	1.7199	11.6	(5,-2,-3,0)
53.59	1.7101	25.8	(3,-1,-2,3)
55.29	1.6615	1.6	(5,-2,-3,1)
57.27	1.6086	11.7	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.89339

eV/atom

Energy/atom

-27.57777

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.5778

eV/atom

Volume/atom

23.20

Å³

c/a Ratio

0.7433

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9850

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.5781

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.768%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5133

smaller = more stable mixing

VEC

3.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.015

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.556

Related Tasks

Related computation task IDs (1)

aaahfont

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296533

Reference Citation

The crystal structure and related material properties of Sc5Pb3Se were obtained from the Materials Project database (MP-ID: mp-3296533, 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_Sc5Pb3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65652839
_cell_length_b   8.65652838
_cell_length_c   6.43421676
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000376
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Pb3Se
_chemical_formula_sum   'Sc10 Pb6 Se2'
_cell_volume   417.55512416
_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
  Sc  Sc0  1  0.75044642  0.75044642  0.75000000  1.0
  Sc  Sc1  1  0.24955358  0.00000000  0.75000000  1.0
  Sc  Sc2  1  0.00000000  0.24955358  0.75000000  1.0
  Sc  Sc3  1  0.24955358  0.24955358  0.25000000  1.0
  Sc  Sc4  1  0.75044642  1.00000000  0.25000000  1.0
  Sc  Sc5  1  1.00000000  0.75044642  0.25000000  1.0
  Sc  Sc6  1  0.66666700  0.33333300  0.00000000  1.0
  Sc  Sc7  1  0.33333300  0.66666700  0.00000000  1.0
  Sc  Sc8  1  0.33333300  0.66666700  0.50000000  1.0
  Sc  Sc9  1  0.66666700  0.33333300  0.50000000  1.0
  Pb  Pb10  1  0.39800907  0.39800907  0.75000000  1.0
  Pb  Pb11  1  0.60199093  0.00000000  0.75000000  1.0
  Pb  Pb12  1  0.00000000  0.60199093  0.75000000  1.0
  Pb  Pb13  1  0.60199093  0.60199093  0.25000000  1.0
  Pb  Pb14  1  0.39800907  1.00000000  0.25000000  1.0
  Pb  Pb15  1  1.00000000  0.39800907  0.25000000  1.0
  Se  Se16  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se17  1  0.00000000  0.00000000  0.50000000  1.0

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