Sc2B2Rh5Pb

High-Entropy Materials HEA

MP-ID: mp-3292200 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Sc2B2Rh5Pb

MP-ID

mp-3292200

Elements

Sites

Density

9.7356

g/cm³

Volume

284.25

Å³

Cell a

9.3951

Cell b

9.3951

Cell c

3.2203

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
13.33	6.6433	29.4	(1,1,0)
18.89	4.6976	32.5	(2,0,0)
21.15	4.2016	11.1	(2,1,0)
26.84	3.3217	3.3	(2,2,0)
27.70	3.2203	9.5	(0,0,1)
30.08	2.9710	3.2	(3,1,0)
30.86	2.8978	30.2	(1,1,1)
33.75	2.6561	6.6	(2,0,1)
34.42	2.6057	15.6	(3,2,0)
35.11	2.5559	30.6	(2,1,1)
38.32	2.3488	25.4	(4,0,0)
38.95	2.3121	45.5	(2,2,1)
39.55	2.2787	32.7	(4,1,0)
41.35	2.1836	100.0	(3,1,1)
43.06	2.1008	55.4	(4,2,0)
44.74	2.0257	22.4	(3,2,1)
48.44	1.8790	1.1	(5,0,0)
48.97	1.8601	10.6	(4,1,1)
49.47	1.8425	5.8	(5,1,0)
49.99	1.8247	10.5	(3,3,1)
52.45	1.7446	1.8	(5,2,0)
55.31	1.6608	3.7	(4,4,0)
57.17	1.6113	6.0	(5,3,0)
57.21	1.6101	17.5	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.77148

eV/atom

Energy/atom

-22.21707

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.2171

eV/atom

Volume/atom

14.21

Å³

c/a Ratio

0.3428

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

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

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2206

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1481

J/mol·K

Ω Parameter

0.7101

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.770%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3599

smaller = more stable mixing

VEC

6.100

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.740

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfidc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292200

Reference Citation

The crystal structure and related material properties of Sc2B2Rh5Pb were obtained from the Materials Project database (MP-ID: mp-3292200, 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_Sc2B2Rh5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.39510704
_cell_length_b   9.39510704
_cell_length_c   3.22027350
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2B2Rh5Pb
_chemical_formula_sum   'Sc4 B4 Rh10 Pb2'
_cell_volume   284.24721784
_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  0.82572939  0.32572939  0.00000000  1.0
  Sc  Sc1  1  0.32572939  0.17427061  0.00000000  1.0
  Sc  Sc2  1  0.67427061  0.82572939  0.00000000  1.0
  Sc  Sc3  1  0.17427061  0.67427061  0.00000000  1.0
  B  B4  1  0.62212541  0.12212541  0.00000000  1.0
  B  B5  1  0.12212541  0.37787459  0.00000000  1.0
  B  B6  1  0.87787459  0.62212541  0.00000000  1.0
  B  B7  1  0.37787459  0.87787459  0.00000000  1.0
  Rh  Rh8  1  0.07188355  0.22647201  0.50000000  1.0
  Rh  Rh9  1  0.22647201  0.92811645  0.50000000  1.0
  Rh  Rh10  1  0.77352799  0.07188355  0.50000000  1.0
  Rh  Rh11  1  0.92811645  0.77352799  0.50000000  1.0
  Rh  Rh12  1  0.42811645  0.72647201  0.50000000  1.0
  Rh  Rh13  1  0.57188355  0.27352799  0.50000000  1.0
  Rh  Rh14  1  0.72647201  0.57188355  0.50000000  1.0
  Rh  Rh15  1  0.27352799  0.42811645  0.50000000  1.0
  Rh  Rh16  1  0.50000000  0.00000000  0.50000000  1.0
  Rh  Rh17  1  0.00000000  0.50000000  0.50000000  1.0
  Pb  Pb18  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb19  1  0.50000000  0.50000000  0.00000000  1.0

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