ScPaMnB6

High-Entropy Materials HEA

MP-ID: mp-3296877 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

ScPaMnB6

MP-ID

mp-3296877

Elements

Sites

Density

7.4406

g/cm³

Volume

353.32

Å³

Cell a

3.5182

Cell b

8.9151

Cell c

11.2649

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
12.66	6.9907	60.6	(0,1,1)
15.73	5.6324	15.2	(0,0,2)
18.63	4.7617	81.3	(0,1,2)
19.92	4.4575	29.6	(0,2,0)
21.44	4.1448	12.1	(0,2,1)
25.32	3.5182	100.0	(1,0,0)
25.48	3.4954	8.4	(0,2,2)
28.40	3.1427	20.1	(1,1,1)
29.95	2.9839	9.2	(1,0,2)
31.13	2.8734	73.4	(0,3,1)
31.14	2.8718	64.3	(0,2,3)
31.62	2.8296	55.0	(1,1,2)
31.77	2.8162	20.9	(0,0,4)
32.42	2.7617	19.2	(1,2,0)
33.37	2.6854	54.5	(0,1,4)
33.41	2.6822	12.1	(1,2,1)
34.11	2.6283	10.0	(0,3,2)
36.23	2.4796	8.1	(1,2,2)
37.79	2.3809	2.2	(0,2,4)
38.64	2.3302	3.9	(0,3,3)
40.47	2.2288	3.6	(0,4,0)
40.54	2.2255	88.2	(1,3,1)
40.55	2.2247	78.1	(1,2,3)
41.05	2.1986	27.6	(1,0,4)

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Energy Properties

Formation Energy/atom

-0.75175

eV/atom

Energy/atom

-17.08686

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0869

eV/atom

Volume/atom

9.81

Å³

c/a Ratio

3.2019

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0466

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000130

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

0.7633

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.106%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2727

smaller = more stable mixing

VEC

3.500

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)

aaahfpaz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296877

Reference Citation

The crystal structure and related material properties of ScPaMnB6 were obtained from the Materials Project database (MP-ID: mp-3296877, 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_ScPaMnB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51820524
_cell_length_b   8.91506533
_cell_length_c   11.26487284
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPaMnB6
_chemical_formula_sum   'Sc4 Pa4 Mn4 B24'
_cell_volume   353.32306969
_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
  Sc  Sc0  1  0.00000000  0.44423676  0.12723159  1.0
  Sc  Sc1  1  0.00000000  0.55576324  0.87276841  1.0
  Sc  Sc2  1  0.00000000  0.94423676  0.37276841  1.0
  Sc  Sc3  1  0.00000000  0.05576324  0.62723159  1.0
  Pa  Pa4  1  0.00000000  0.82257415  0.08588584  1.0
  Pa  Pa5  1  0.00000000  0.17742585  0.91411416  1.0
  Pa  Pa6  1  0.00000000  0.32257415  0.41411416  1.0
  Pa  Pa7  1  0.00000000  0.67742585  0.58588584  1.0
  Mn  Mn8  1  0.00000000  0.14055794  0.18083811  1.0
  Mn  Mn9  1  0.00000000  0.85944206  0.81916189  1.0
  Mn  Mn10  1  0.00000000  0.64055794  0.31916189  1.0
  Mn  Mn11  1  0.00000000  0.35944206  0.68083811  1.0
  B  B12  1  0.50000000  0.05545699  0.06874018  1.0
  B  B13  1  0.50000000  0.94454301  0.93125982  1.0
  B  B14  1  0.50000000  0.55545699  0.43125982  1.0
  B  B15  1  0.50000000  0.44454301  0.56874018  1.0
  B  B16  1  0.50000000  0.25158854  0.08274196  1.0
  B  B17  1  0.50000000  0.74841146  0.91725804  1.0
  B  B18  1  0.50000000  0.75158854  0.41725804  1.0
  B  B19  1  0.50000000  0.24841146  0.58274196  1.0
  B  B20  1  0.50000000  0.29344820  0.23411480  1.0
  B  B21  1  0.50000000  0.70655180  0.76588520  1.0
  B  B22  1  0.50000000  0.79344820  0.26588520  1.0
  B  B23  1  0.50000000  0.20655180  0.73411480  1.0
  B  B24  1  0.50000000  0.13061711  0.31580600  1.0
  B  B25  1  0.50000000  0.86938289  0.68419400  1.0
  B  B26  1  0.50000000  0.63061711  0.18419400  1.0
  B  B27  1  0.50000000  0.36938289  0.81580600  1.0
  B  B28  1  0.50000000  0.48413150  0.28529722  1.0
  B  B29  1  0.50000000  0.51586850  0.71470278  1.0
  B  B30  1  0.50000000  0.98413150  0.21470278  1.0
  B  B31  1  0.50000000  0.01586850  0.78529722  1.0
  B  B32  1  0.50000000  0.10115880  0.47257746  1.0
  B  B33  1  0.50000000  0.89884120  0.52742254  1.0
  B  B34  1  0.50000000  0.60115880  0.02742254  1.0
  B  B35  1  0.50000000  0.39884120  0.97257746  1.0

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