SmScFeB6

High-Entropy Materials HEA

MP-ID: mp-3293634 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

SmScFeB6

MP-ID

mp-3293634

Elements

Sites

Density

5.9127

g/cm³

Volume

355.02

Å³

Cell a

3.4790

Cell b

8.9744

Cell c

11.3708

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
12.57	7.0446	42.3	(0,1,1)
15.59	5.6854	4.5	(0,0,2)
18.47	4.8027	39.5	(0,1,2)
19.79	4.4872	20.7	(0,2,0)
21.29	4.1739	3.5	(0,2,1)
25.29	3.5223	6.1	(0,2,2)
25.61	3.4790	100.0	(1,0,0)
28.62	3.1194	14.0	(1,1,1)
30.11	2.9675	3.9	(1,0,2)
30.88	2.8955	63.6	(0,2,3)
30.91	2.8930	71.8	(0,3,1)
31.47	2.8427	21.1	(0,0,4)
31.76	2.8175	30.3	(1,1,2)
32.57	2.7494	13.3	(1,2,0)
33.05	2.7100	58.3	(0,1,4)
33.53	2.6724	5.6	(1,2,1)
33.86	2.6474	13.6	(0,3,2)
36.29	2.4752	6.3	(1,2,2)
38.33	2.3482	6.8	(0,3,3)
40.19	2.2436	4.6	(0,4,0)
40.53	2.2256	79.9	(1,2,3)
40.56	2.2244	88.2	(1,3,1)
41.00	2.2013	29.0	(1,0,4)
41.00	2.2012	1.1	(0,4,1)

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Energy Properties

Formation Energy/atom

-0.67573

eV/atom

Energy/atom

-11.74495

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.7450

eV/atom

Volume/atom

9.86

Å³

c/a Ratio

3.2684

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

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

0.7657

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.956%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3196

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.061

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkgg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293634

Reference Citation

The crystal structure and related material properties of SmScFeB6 were obtained from the Materials Project database (MP-ID: mp-3293634, 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_SmScFeB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47900746
_cell_length_b   8.97437378
_cell_length_c   11.37074850
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmScFeB6
_chemical_formula_sum   'Sm4 Sc4 Fe4 B24'
_cell_volume   355.01652463
_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  0.82271205  0.08506361  1.0
  Sm  Sm1  1  0.00000000  0.17728795  0.91493639  1.0
  Sm  Sm2  1  0.00000000  0.32271205  0.41493639  1.0
  Sm  Sm3  1  0.00000000  0.67728795  0.58506361  1.0
  Sc  Sc4  1  0.00000000  0.44466879  0.12856590  1.0
  Sc  Sc5  1  0.00000000  0.55533121  0.87143410  1.0
  Sc  Sc6  1  0.00000000  0.94466879  0.37143410  1.0
  Sc  Sc7  1  0.00000000  0.05533121  0.62856590  1.0
  Fe  Fe8  1  0.00000000  0.14176414  0.18283090  1.0
  Fe  Fe9  1  0.00000000  0.85823586  0.81716910  1.0
  Fe  Fe10  1  0.00000000  0.64176414  0.31716910  1.0
  Fe  Fe11  1  0.00000000  0.35823586  0.68283090  1.0
  B  B12  1  0.50000000  0.05793216  0.07158197  1.0
  B  B13  1  0.50000000  0.94206784  0.92841803  1.0
  B  B14  1  0.50000000  0.55793216  0.42841803  1.0
  B  B15  1  0.50000000  0.44206784  0.57158197  1.0
  B  B16  1  0.50000000  0.25206368  0.08472582  1.0
  B  B17  1  0.50000000  0.74793632  0.91527418  1.0
  B  B18  1  0.50000000  0.75206368  0.41527418  1.0
  B  B19  1  0.50000000  0.24793632  0.58472582  1.0
  B  B20  1  0.50000000  0.29197146  0.23401963  1.0
  B  B21  1  0.50000000  0.70802854  0.76598037  1.0
  B  B22  1  0.50000000  0.79197146  0.26598037  1.0
  B  B23  1  0.50000000  0.20802854  0.73401963  1.0
  B  B24  1  0.50000000  0.12953581  0.31578149  1.0
  B  B25  1  0.50000000  0.87046419  0.68421851  1.0
  B  B26  1  0.50000000  0.62953581  0.18421851  1.0
  B  B27  1  0.50000000  0.37046419  0.81578149  1.0
  B  B28  1  0.50000000  0.48625934  0.28511463  1.0
  B  B29  1  0.50000000  0.51374066  0.71488537  1.0
  B  B30  1  0.50000000  0.98625934  0.21488537  1.0
  B  B31  1  0.50000000  0.01374066  0.78511463  1.0
  B  B32  1  0.50000000  0.09835542  0.47383441  1.0
  B  B33  1  0.50000000  0.90164458  0.52616559  1.0
  B  B34  1  0.50000000  0.59835542  0.02616559  1.0
  B  B35  1  0.50000000  0.40164458  0.97383441  1.0

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