Sc2Co9SnB6

High-Entropy Materials HEA

MP-ID: mp-3296093 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Sc2Co9SnB6

MP-ID

mp-3296093

Elements

Sites

Density

7.4963

g/cm³

Volume

178.07

Å³

Cell a

5.6538

Cell b

5.6538

Cell c

5.6538

α Angle

95.49

β Angle

95.49

γ Angle

95.49

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
15.84	5.5964	12.6	(1,0,0)
15.84	5.5963	6.3	(0,0,1)
23.64	3.7632	8.5	(1,1,0)
30.45	2.9355	7.6	(1,1,1)
34.28	2.6159	3.2	(2,0,-1)
34.28	2.6159	3.2	(1,0,-2)
37.42	2.4032	21.6	(2,1,0)
37.42	2.4032	43.1	(2,0,1)
38.71	2.3261	2.1	(2,1,-1)
38.71	2.3261	4.3	(2,-1,1)
43.24	2.0924	100.0	(2,0,-2)
46.33	1.9599	2.5	(2,1,-2)
48.37	1.8816	7.4	(2,2,0)
48.37	1.8816	14.8	(2,0,2)
48.82	1.8655	6.6	(2,2,-1)
48.82	1.8655	12.5	(3,0,0)
48.82	1.8655	19.4	(2,-1,2)
49.87	1.8287	1.8	(3,-1,0)
53.80	1.7038	2.2	(3,1,-1)
53.80	1.7038	4.3	(3,-1,1)
53.80	1.7038	6.5	(1,-1,3)
56.30	1.6340	1.0	(3,0,-2)
56.30	1.6340	2.1	(3,-2,0)
58.24	1.5841	3.5	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.40261

eV/atom

Energy/atom

-12.10980

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1098

eV/atom

Volume/atom

9.89

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6060

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.4080

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.916%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1973

smaller = more stable mixing

VEC

6.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.191

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnwv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296093

Reference Citation

The crystal structure and related material properties of Sc2Co9SnB6 were obtained from the Materials Project database (MP-ID: mp-3296093, 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_Sc2Co9SnB6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65384119
_cell_length_b   5.65384085
_cell_length_c   5.65384027
_cell_angle_alpha   95.48901464
_cell_angle_beta   95.48901810
_cell_angle_gamma   95.48899986
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Co9SnB6
_chemical_formula_sum   'Sc2 Co9 Sn1 B6'
_cell_volume   178.07198670
_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  0.67159311  0.67159311  0.67159311  1.0
  Sc  Sc1  1  0.32840689  0.32840689  0.32840689  1.0
  Co  Co2  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co3  1  0.00000000  0.50000000  0.00000000  1.0
  Co  Co4  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co5  1  0.70250932  0.19997707  0.70250932  1.0
  Co  Co6  1  0.70250932  0.70250932  0.19997707  1.0
  Co  Co7  1  0.19997707  0.70250932  0.70250932  1.0
  Co  Co8  1  0.29749068  0.80002293  0.29749068  1.0
  Co  Co9  1  0.29749068  0.29749068  0.80002293  1.0
  Co  Co10  1  0.80002293  0.29749068  0.29749068  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.00000000  1.0
  B  B12  1  0.38675389  0.00000000  0.61324611  1.0
  B  B13  1  0.61324611  0.38675389  0.00000000  1.0
  B  B14  1  1.00000000  0.61324611  0.38675389  1.0
  B  B15  1  0.61324611  1.00000000  0.38675389  1.0
  B  B16  1  0.38675389  0.61324611  1.00000000  1.0
  B  B17  1  0.00000000  0.38675389  0.61324611  1.0

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