SmScMnB6

High-Entropy Materials HEA

MP-ID: mp-3292708 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

SmScMnB6

MP-ID

mp-3292708

Elements

Sites

Density

5.8356

g/cm³

Volume

358.67

Å³

Cell a

3.4758

Cell b

9.0243

Cell c

11.4347

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
12.50	7.0840	41.4	(0,1,1)
15.50	5.7174	5.6	(0,0,2)
18.37	4.8297	43.8	(0,1,2)
19.68	4.5122	21.8	(0,2,0)
21.17	4.1972	4.5	(0,2,1)
25.14	3.5420	6.9	(0,2,2)
25.63	3.4758	100.0	(1,0,0)
28.61	3.1204	13.7	(1,1,1)
30.09	2.9700	4.6	(1,0,2)
30.71	2.9117	65.0	(0,2,3)
30.73	2.9091	73.7	(0,3,1)
31.29	2.8587	21.3	(0,0,4)
31.72	2.8212	32.8	(1,1,2)
32.52	2.7536	14.2	(1,2,0)
32.86	2.7252	59.9	(0,1,4)
33.47	2.6770	6.4	(1,2,1)
33.67	2.6621	14.5	(0,3,2)
36.21	2.4808	7.0	(1,2,2)
38.11	2.3613	6.3	(0,3,3)
39.96	2.2561	4.2	(0,4,0)
40.41	2.2321	81.7	(1,2,3)
40.43	2.2309	90.2	(1,3,1)
40.77	2.2134	1.3	(0,4,1)
40.87	2.2079	29.5	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.71687

eV/atom

Energy/atom

-11.81608

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.8161

eV/atom

Volume/atom

9.96

Å³

c/a Ratio

3.2898

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9727

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.011080

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

0.7437

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.965%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3328

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.382

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiwq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292708

Reference Citation

The crystal structure and related material properties of SmScMnB6 were obtained from the Materials Project database (MP-ID: mp-3292708, 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_SmScMnB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47582521
_cell_length_b   9.02431296
_cell_length_c   11.43474216
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmScMnB6
_chemical_formula_sum   'Sm4 Sc4 Mn4 B24'
_cell_volume   358.67280835
_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  0.32194453  0.41526306  1.0
  Sm  Sm1  1  0.00000000  0.67805547  0.58473694  1.0
  Sm  Sm2  1  0.00000000  0.82194453  0.08473694  1.0
  Sm  Sm3  1  0.00000000  0.17805547  0.91526306  1.0
  Sc  Sc4  1  0.00000000  0.94452539  0.37113945  1.0
  Sc  Sc5  1  0.00000000  0.05547461  0.62886055  1.0
  Sc  Sc6  1  0.00000000  0.44452539  0.12886055  1.0
  Sc  Sc7  1  0.00000000  0.55547461  0.87113945  1.0
  Mn  Mn8  1  0.00000000  0.64193561  0.31691372  1.0
  Mn  Mn9  1  0.00000000  0.35806439  0.68308628  1.0
  Mn  Mn10  1  0.00000000  0.14193561  0.18308628  1.0
  Mn  Mn11  1  0.00000000  0.85806439  0.81691372  1.0
  B  B12  1  0.50000000  0.55709609  0.42900913  1.0
  B  B13  1  0.50000000  0.44290391  0.57099087  1.0
  B  B14  1  0.50000000  0.05709609  0.07099087  1.0
  B  B15  1  0.50000000  0.94290391  0.92900913  1.0
  B  B16  1  0.50000000  0.75322060  0.41577267  1.0
  B  B17  1  0.50000000  0.24677940  0.58422733  1.0
  B  B18  1  0.50000000  0.25322060  0.08422733  1.0
  B  B19  1  0.50000000  0.74677940  0.91577267  1.0
  B  B20  1  0.50000000  0.79326889  0.26562466  1.0
  B  B21  1  0.50000000  0.20673111  0.73437534  1.0
  B  B22  1  0.50000000  0.29326889  0.23437534  1.0
  B  B23  1  0.50000000  0.70673111  0.76562466  1.0
  B  B24  1  0.50000000  0.62900832  0.18378107  1.0
  B  B25  1  0.50000000  0.37099168  0.81621893  1.0
  B  B26  1  0.50000000  0.12900832  0.31621893  1.0
  B  B27  1  0.50000000  0.87099168  0.68378107  1.0
  B  B28  1  0.50000000  0.98442449  0.21500352  1.0
  B  B29  1  0.50000000  0.01557551  0.78499648  1.0
  B  B30  1  0.50000000  0.48442449  0.28499648  1.0
  B  B31  1  0.50000000  0.51557551  0.71500352  1.0
  B  B32  1  0.50000000  0.59693375  0.02587694  1.0
  B  B33  1  0.50000000  0.40306625  0.97412306  1.0
  B  B34  1  0.50000000  0.09693375  0.47412306  1.0
  B  B35  1  0.50000000  0.90306625  0.52587694  1.0

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