Sc8Mn3FeB24

High-Entropy Materials HEA

MP-ID: mp-3295631 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sc8Mn3FeB24

MP-ID

mp-3295631

Elements

Sites

Density

4.2459

g/cm³

Volume

328.43

Å³

Cell a

3.3427

Cell b

8.8247

Cell c

11.1337

α Angle

90.06

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
15.92	5.5668	18.2	(0,0,2)
18.84	4.7106	9.4	(0,1,-2)
18.86	4.7060	8.5	(0,1,2)
21.66	4.1035	5.7	(0,2,-1)
21.67	4.1004	5.2	(0,2,1)
26.67	3.3427	100.0	(1,0,0)
31.21	2.8658	3.0	(1,0,2)
31.45	2.8448	28.5	(0,3,-1)
31.46	2.8432	26.9	(0,3,1)
31.48	2.8417	23.7	(0,2,-3)
31.52	2.8386	22.9	(0,2,3)
32.16	2.7834	29.1	(0,0,4)
32.85	2.7261	1.5	(1,1,-2)
32.87	2.7252	1.2	(1,1,2)
33.76	2.6553	27.6	(0,1,-4)
33.78	2.6537	28.3	(0,1,4)
34.47	2.6020	19.4	(0,3,-2)
34.50	2.5996	20.6	(0,3,2)
37.41	2.4040	1.3	(1,2,-2)
39.05	2.3065	12.6	(0,3,-3)
39.10	2.3040	13.3	(0,3,3)
40.91	2.2062	9.0	(0,4,0)
41.69	2.1664	46.4	(1,3,-1)
41.70	2.1657	44.5	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.77952

eV/atom

Energy/atom

-9.83407

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.8341

eV/atom

Volume/atom

9.12

Å³

c/a Ratio

3.3307

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9811

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009080

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

0.9112

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5754

J/mol·K

Ω Parameter

0.4678

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.233%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2913

smaller = more stable mixing

VEC

3.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.751

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6573

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnfb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295631

Reference Citation

The crystal structure and related material properties of Sc8Mn3FeB24 were obtained from the Materials Project database (MP-ID: mp-3295631, 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_Sc8Mn3FeB24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34272147
_cell_length_b   8.82468461
_cell_length_c   11.13364902
_cell_angle_alpha   90.06312094
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc8Mn3FeB24
_chemical_formula_sum   'Sc8 Mn3 Fe1 B24'
_cell_volume   328.42533085
_cell_formula_units_Z   1
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  0.00000000  0.82092037  0.08212395  1.0
  Sc  Sc1  1  0.00000000  0.17633261  0.91389006  1.0
  Sc  Sc2  1  0.00000000  0.32020380  0.41596345  1.0
  Sc  Sc3  1  0.00000000  0.68035271  0.58769035  1.0
  Sc  Sc4  1  0.00000000  0.44321645  0.12812842  1.0
  Sc  Sc5  1  0.00000000  0.55803603  0.86949532  1.0
  Sc  Sc6  1  0.00000000  0.94371156  0.37155462  1.0
  Sc  Sc7  1  0.00000000  0.05711744  0.63096572  1.0
  Mn  Mn8  1  0.00000000  0.13927884  0.18036284  1.0
  Mn  Mn9  1  0.00000000  0.86045863  0.81912585  1.0
  Mn  Mn10  1  0.00000000  0.63915401  0.32010342  1.0
  Fe  Fe11  1  0.00000000  0.36041175  0.68048148  1.0
  B  B12  1  0.50000000  0.05251960  0.06541296  1.0
  B  B13  1  0.50000000  0.94623940  0.93316464  1.0
  B  B14  1  0.50000000  0.55297005  0.43507209  1.0
  B  B15  1  0.50000000  0.44598528  0.56695079  1.0
  B  B16  1  0.50000000  0.25035481  0.07914321  1.0
  B  B17  1  0.50000000  0.75056541  0.91874167  1.0
  B  B18  1  0.50000000  0.75093511  0.42099931  1.0
  B  B19  1  0.50000000  0.25105932  0.58125132  1.0
  B  B20  1  0.50000000  0.29365250  0.23611719  1.0
  B  B21  1  0.50000000  0.70731378  0.76389218  1.0
  B  B22  1  0.50000000  0.79347992  0.26388031  1.0
  B  B23  1  0.50000000  0.20795008  0.73573958  1.0
  B  B24  1  0.50000000  0.13093175  0.31722669  1.0
  B  B25  1  0.50000000  0.86969144  0.68450238  1.0
  B  B26  1  0.50000000  0.63043357  0.18291384  1.0
  B  B27  1  0.50000000  0.36937829  0.81532982  1.0
  B  B28  1  0.50000000  0.47997810  0.28822828  1.0
  B  B29  1  0.50000000  0.51778112  0.71143931  1.0
  B  B30  1  0.50000000  0.98009376  0.21199898  1.0
  B  B31  1  0.50000000  0.01861229  0.78840369  1.0
  B  B32  1  0.50000000  0.10239757  0.47296652  1.0
  B  B33  1  0.50000000  0.89895518  0.52842671  1.0
  B  B34  1  0.50000000  0.60155654  0.02711375  1.0
  B  B35  1  0.50000000  0.39797295  0.97119929  1.0

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