Sc5Re2BC6

High-Entropy Materials HEA

MP-ID: mp-3292476 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Sc5Re2BC6

MP-ID

mp-3292476

Elements

Sites

Density

6.5697

g/cm³

Volume

171.89

Å³

Cell a

7.8802

Cell b

7.8802

Cell c

3.2180

α Angle

90.00

β Angle

90.00

γ Angle

120.66

Space Group

Cmmm

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
12.93	6.8471	100.0	(1,-1,0,0)
13.06	6.7785	23.2	(1,0,-1,0)
22.57	3.9399	26.0	(2,-1,-1,0)
22.80	3.9006	22.7	(1,1,-2,0)
26.03	3.4236	4.7	(2,-2,0,0)
26.30	3.3893	40.2	(2,0,-2,0)
27.72	3.2180	16.4	(0,0,0,1)
30.70	2.9124	29.5	(1,-1,0,1)
30.76	2.9070	11.3	(1,0,-1,1)
34.71	2.5842	36.8	(3,-2,-1,0)
34.87	2.5731	39.6	(3,-1,-2,0)
35.13	2.5548	14.9	(2,1,-3,0)
36.04	2.4923	21.9	(2,-1,-1,1)
36.19	2.4823	64.4	(1,1,-2,1)
38.39	2.3448	56.1	(2,-2,0,1)
38.58	2.3337	30.0	(2,0,-2,1)
39.90	2.2595	13.0	(3,0,-3,0)
44.99	2.0149	30.0	(3,-2,-1,1)
45.12	2.0096	1.9	(1,-3,2,1)
45.12	2.0096	1.9	(3,-1,-2,1)
46.57	1.9503	17.6	(2,2,-4,0)
47.94	1.8976	6.9	(3,-4,1,0)
47.94	1.8976	6.9	(4,-3,-1,0)
48.26	1.8858	8.3	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-0.65849

eV/atom

Energy/atom

-17.00445

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0045

eV/atom

Volume/atom

12.28

Å³

c/a Ratio

0.4084

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

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

C · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1973

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9547

J/mol·K

Ω Parameter

0.3051

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.342%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5267

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-96.192

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8637

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfins

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292476

Reference Citation

The crystal structure and related material properties of Sc5Re2BC6 were obtained from the Materials Project database (MP-ID: mp-3292476, 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_Sc5Re2BC6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88023539
_cell_length_b   7.88023587
_cell_length_c   3.21795662
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.66172345
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Re2BC6
_chemical_formula_sum   'Sc5 Re2 B1 C6'
_cell_volume   171.89156716
_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  0.08601967  0.33327332  0.50000000  1.0
  Sc  Sc1  1  0.33327332  0.08601967  0.50000000  1.0
  Sc  Sc2  1  0.50000000  0.50000000  0.00000000  1.0
  Sc  Sc3  1  0.91398033  0.66672668  0.50000000  1.0
  Sc  Sc4  1  0.66672668  0.91398033  0.50000000  1.0
  Re  Re5  1  0.71512768  0.28487232  0.00000000  1.0
  Re  Re6  1  0.28487232  0.71512768  0.00000000  1.0
  B  B7  1  0.00000000  0.00000000  0.00000000  1.0
  C  C8  1  0.00000000  0.50000000  0.00000000  1.0
  C  C9  1  0.50000000  0.00000000  0.00000000  1.0
  C  C10  1  0.18739584  0.18739584  0.00000000  1.0
  C  C11  1  0.81260416  0.81260416  0.00000000  1.0
  C  C12  1  0.62070738  0.37929262  0.50000000  1.0
  C  C13  1  0.37929262  0.62070738  0.50000000  1.0

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