SmScB6Rh

High-Entropy Materials HEA

MP-ID: mp-3292706 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

SmScB6Rh

MP-ID

mp-3292706

Elements

Sites

Density

6.4807

g/cm³

Volume

372.13

Å³

Cell a

3.5921

Cell b

9.0564

Cell c

11.4391

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
12.47	7.1005	40.0	(0,1,1)
18.35	4.8359	8.1	(0,1,2)
19.60	4.5282	18.3	(0,2,0)
21.10	4.2103	2.1	(0,2,1)
24.79	3.5921	100.0	(1,0,0)
25.08	3.5503	2.4	(0,2,2)
25.34	3.5143	4.6	(0,1,3)
27.83	3.2053	13.8	(1,1,1)
30.63	2.9189	54.5	(0,3,1)
30.65	2.9167	46.0	(0,2,3)
31.01	2.8836	7.8	(1,1,2)
31.28	2.8598	14.6	(0,0,4)
31.80	2.8142	12.2	(1,2,0)
32.84	2.7271	54.6	(0,1,4)
33.57	2.6698	13.7	(0,3,2)
35.55	2.5251	2.7	(1,2,2)
35.74	2.5120	2.9	(1,1,3)
38.02	2.3668	11.6	(0,3,3)
39.79	2.2653	68.6	(1,3,1)
39.81	2.2643	59.2	(1,2,3)
39.81	2.2641	6.0	(0,4,0)
40.31	2.2373	20.9	(1,0,4)
41.58	2.1720	70.2	(1,1,4)
42.17	2.1428	20.8	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.74260

eV/atom

Energy/atom

-12.89213

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.8921

eV/atom

Volume/atom

10.34

Å³

c/a Ratio

3.1845

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0091

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

1.0498

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.094%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3474

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.198

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiwo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292706

Reference Citation

The crystal structure and related material properties of SmScB6Rh were obtained from the Materials Project database (MP-ID: mp-3292706, 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_SmScB6Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59208339
_cell_length_b   9.05642250
_cell_length_c   11.43912184
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmScB6Rh
_chemical_formula_sum   'Sm4 Sc4 B24 Rh4'
_cell_volume   372.13093228
_cell_formula_units_Z   4
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
  Sm  Sm0  1  0.00000000  0.82058029  0.08546664  1.0
  Sm  Sm1  1  0.00000000  0.17941971  0.91453336  1.0
  Sm  Sm2  1  0.00000000  0.32058029  0.41453336  1.0
  Sm  Sm3  1  0.00000000  0.67941971  0.58546664  1.0
  Sc  Sc4  1  0.00000000  0.44502007  0.12538631  1.0
  Sc  Sc5  1  0.00000000  0.55497993  0.87461369  1.0
  Sc  Sc6  1  0.00000000  0.94502007  0.37461369  1.0
  Sc  Sc7  1  0.00000000  0.05497993  0.62538631  1.0
  B  B8  1  0.50000000  0.05607782  0.06791881  1.0
  B  B9  1  0.50000000  0.94392218  0.93208119  1.0
  B  B10  1  0.50000000  0.55607782  0.43208119  1.0
  B  B11  1  0.50000000  0.44392218  0.56791881  1.0
  B  B12  1  0.50000000  0.25451168  0.08252833  1.0
  B  B13  1  0.50000000  0.74548832  0.91747167  1.0
  B  B14  1  0.50000000  0.75451168  0.41747167  1.0
  B  B15  1  0.50000000  0.24548832  0.58252833  1.0
  B  B16  1  0.50000000  0.29523057  0.23483303  1.0
  B  B17  1  0.50000000  0.70476943  0.76516697  1.0
  B  B18  1  0.50000000  0.79523057  0.26516697  1.0
  B  B19  1  0.50000000  0.20476943  0.73483303  1.0
  B  B20  1  0.50000000  0.12912275  0.31798108  1.0
  B  B21  1  0.50000000  0.87087725  0.68201892  1.0
  B  B22  1  0.50000000  0.62912275  0.18201892  1.0
  B  B23  1  0.50000000  0.37087725  0.81798108  1.0
  B  B24  1  0.50000000  0.48341718  0.28412682  1.0
  B  B25  1  0.50000000  0.51658282  0.71587318  1.0
  B  B26  1  0.50000000  0.98341718  0.21587318  1.0
  B  B27  1  0.50000000  0.01658282  0.78412682  1.0
  B  B28  1  0.50000000  0.09892356  0.47358113  1.0
  B  B29  1  0.50000000  0.90107644  0.52641887  1.0
  B  B30  1  0.50000000  0.59892356  0.02641887  1.0
  B  B31  1  0.50000000  0.40107644  0.97358113  1.0
  Rh  Rh32  1  0.00000000  0.14212364  0.18254392  1.0
  Rh  Rh33  1  0.00000000  0.85787636  0.81745608  1.0
  Rh  Rh34  1  0.00000000  0.64212364  0.31745608  1.0
  Rh  Rh35  1  0.00000000  0.35787636  0.68254392  1.0

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