Sc3CoSn3Pt2

High-Entropy Materials HEA

MP-ID: mp-3294799 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Sc3CoSn3Pt2

MP-ID

mp-3294799

Elements

Sites

Density

9.3652

g/cm³

Volume

333.38

Å³

Cell a

7.4571

Cell b

7.4571

Cell c

6.9226

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.71	6.4580	6.1	(1,0,-1,0)
23.87	3.7285	61.8	(2,-1,-1,0)
25.74	3.4613	59.5	(0,0,0,2)
27.63	3.2290	16.6	(2,0,-2,0)
29.27	3.0507	13.3	(1,0,-1,2)
35.38	2.5367	100.0	(2,-1,-1,2)
36.82	2.4409	21.7	(2,-3,1,0)
36.82	2.4409	43.3	(3,-1,-2,0)
38.11	2.3611	83.1	(2,0,-2,2)
41.97	2.1527	54.2	(3,-3,0,0)
41.97	2.1527	27.1	(3,0,-3,0)
45.47	1.9948	81.3	(3,-1,-2,2)
48.85	1.8643	3.2	(2,-4,2,0)
48.85	1.8643	6.5	(4,-2,-2,0)
49.89	1.8280	35.2	(3,0,-3,2)
50.99	1.7911	2.9	(4,-1,-3,0)
52.90	1.7306	24.8	(0,0,0,4)
56.03	1.6413	9.3	(4,-2,-2,2)
57.04	1.6145	1.7	(4,-4,0,0)
57.98	1.5908	1.7	(4,-1,-3,2)
58.83	1.5698	11.1	(2,-1,-1,4)
60.72	1.5254	4.2	(2,0,-2,4)
62.71	1.4816	3.8	(3,-5,2,0)
62.71	1.4816	7.6	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.92317

eV/atom

Energy/atom

-25.88358

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.8836

eV/atom

Volume/atom

18.52

Å³

c/a Ratio

0.9283

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.3797

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.044%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3528

smaller = more stable mixing

VEC

5.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.848

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflzb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294799

Reference Citation

The crystal structure and related material properties of Sc3CoSn3Pt2 were obtained from the Materials Project database (MP-ID: mp-3294799, 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_Sc3CoSn3Pt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.45707681
_cell_length_b   7.45707721
_cell_length_c   6.92255287
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3CoSn3Pt2
_chemical_formula_sum   'Sc6 Co2 Sn6 Pt4'
_cell_volume   333.37586626
_cell_formula_units_Z   2
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  0.39461190  0.00355562  0.25000000  1.0
  Sc  Sc1  1  0.60894372  0.60538810  0.25000000  1.0
  Sc  Sc2  1  0.99644438  0.39105628  0.25000000  1.0
  Sc  Sc3  1  0.39105628  0.99644438  0.75000000  1.0
  Sc  Sc4  1  0.60538810  0.60894372  0.75000000  1.0
  Sc  Sc5  1  0.00355562  0.39461190  0.75000000  1.0
  Co  Co6  1  0.00000000  0.00000000  0.75000000  1.0
  Co  Co7  1  0.00000000  0.00000000  0.25000000  1.0
  Sn  Sn8  1  0.26088469  0.26088469  0.00000000  1.0
  Sn  Sn9  1  1.00000000  0.73911531  0.00000000  1.0
  Sn  Sn10  1  1.00000000  0.73911531  0.50000000  1.0
  Sn  Sn11  1  0.73911531  1.00000000  0.50000000  1.0
  Sn  Sn12  1  0.26088469  0.26088469  0.50000000  1.0
  Sn  Sn13  1  0.73911531  1.00000000  0.00000000  1.0
  Pt  Pt14  1  0.66666700  0.33333300  0.99382983  1.0
  Pt  Pt15  1  0.33333300  0.66666700  0.49382983  1.0
  Pt  Pt16  1  0.33333300  0.66666700  0.00617017  1.0
  Pt  Pt17  1  0.66666700  0.33333300  0.50617017  1.0

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