Sc5Co3(Sn6Os)3

High-Entropy Materials HEA

MP-ID: mp-3294281 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Sc5Co3(Sn6Os)3

MP-ID

mp-3294281

Elements

Sites

Density

8.2881

g/cm³

Volume

622.91

Å³

Cell a

9.5503

Cell b

9.5503

Cell c

9.6225

α Angle

60.25

β Angle

60.25

γ Angle

60.00

Space Group

R3m

Point Group

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
11.22	7.8860	16.1	(0,0,1)
11.33	7.8074	10.4	(1,0,0)
13.06	6.7783	10.8	(1,0,1)
13.06	6.7783	5.4	(1,1,0)
18.44	4.8110	13.4	(1,0,-1)
18.58	4.7752	11.7	(2,1,1)
21.64	4.1070	6.6	(1,0,2)
21.76	4.0847	6.4	(1,-1,-1)
21.76	4.0847	3.2	(1,-1,1)
21.82	4.0736	32.2	(2,0,1)
22.55	3.9430	6.1	(0,0,2)
22.78	3.9037	13.7	(2,0,0)
22.78	3.9037	6.8	(0,2,0)
26.30	3.3891	49.8	(2,2,0)
28.53	3.1286	4.7	(1,0,-2)
28.67	3.1138	2.3	(2,0,-1)
28.81	3.0991	7.1	(3,1,1)
28.81	3.0991	7.1	(2,3,2)
29.38	3.0404	26.2	(2,1,-1)
29.56	3.0223	22.2	(3,2,1)
32.14	2.7846	5.9	(0,1,3)
32.14	2.7846	11.9	(1,1,-2)
32.39	2.7638	10.2	(2,-1,-1)
32.39	2.7638	5.1	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.26596

eV/atom

Energy/atom

-24.44121

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.4412

eV/atom

Volume/atom

21.48

Å³

c/a Ratio

1.0076

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Sn · 0.621

Element Family

PostTransition-Noble

Solute Fraction

0.379

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8834

J/mol·K

Ω Parameter

0.9168

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.101%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2473

smaller = more stable mixing

VEC

4.759

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.154

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7707

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflfd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294281

Reference Citation

The crystal structure and related material properties of Sc5Co3(Sn6Os)3 were obtained from the Materials Project database (MP-ID: mp-3294281, 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_Sc5Co3(Sn6Os)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.55029304
_cell_length_b   9.55029227
_cell_length_c   9.62249101
_cell_angle_alpha   60.24788650
_cell_angle_beta   60.24789154
_cell_angle_gamma   60.00000059
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Co3(Sn6Os)3
_chemical_formula_sum   'Sc5 Co3 Sn18 Os3'
_cell_volume   622.90668205
_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  0.97887863  0.97887863  0.06336310  1.0
  Sc  Sc1  1  0.37449313  0.37449413  0.87651962  1.0
  Sc  Sc2  1  0.37122241  0.88833360  0.36922157  1.0
  Sc  Sc3  1  0.88833360  0.37122241  0.36922157  1.0
  Sc  Sc4  1  0.37122241  0.37122141  0.36922157  1.0
  Co  Co5  1  0.25991466  0.25991466  0.73841748  1.0
  Co  Co6  1  0.74175220  0.25991466  0.73841748  1.0
  Co  Co7  1  0.25991466  0.74175220  0.73841748  1.0
  Sn  Sn8  1  0.59097104  0.59097104  0.22708889  1.0
  Sn  Sn9  1  0.58483103  0.24893117  0.58140777  1.0
  Sn  Sn10  1  0.24893117  0.58483103  0.58140777  1.0
  Sn  Sn11  1  0.58483103  0.58483103  0.58140777  1.0
  Sn  Sn12  1  0.74980488  0.74980488  0.75058635  1.0
  Sn  Sn13  1  0.99611769  0.34112743  0.66663919  1.0
  Sn  Sn14  1  0.99611769  0.99611769  0.66663919  1.0
  Sn  Sn15  1  0.34112743  0.99611769  0.66663919  1.0
  Sn  Sn16  1  0.99525690  0.63976647  0.36972272  1.0
  Sn  Sn17  1  0.35350167  0.65626735  0.98595460  1.0
  Sn  Sn18  1  0.00427838  0.65626735  0.98595460  1.0
  Sn  Sn19  1  0.65626735  0.00427838  0.98595460  1.0
  Sn  Sn20  1  0.65626735  0.35350167  0.98595460  1.0
  Sn  Sn21  1  0.63976647  0.99525690  0.36972272  1.0
  Sn  Sn22  1  0.35350167  0.00427838  0.98595460  1.0
  Sn  Sn23  1  0.99525690  0.99525690  0.36972272  1.0
  Sn  Sn24  1  0.00427838  0.35350167  0.98595460  1.0
  Sn  Sn25  1  0.25453005  0.25453005  0.23641086  1.0
  Os  Os26  1  0.74900633  0.74900633  0.25136080  1.0
  Os  Os27  1  0.25062655  0.74900633  0.25136080  1.0
  Os  Os28  1  0.74900633  0.25062655  0.25136080  1.0

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