Sc6Sn7Rh5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296807 · Space group: P3 (#143)

Materials Project API

Basic Information

Formula

Sc6Sn7Rh5

MP-ID

mp-3296807

Elements

Sites

Density

7.6167

g/cm³

Volume

352.14

Å³

Cell a

7.5629

Cell b

7.5629

Cell c

7.1091

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Point Group

Crystal System

Trigonal

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
13.52	6.5496	14.1	(1,0,-1,0)
18.42	4.8170	1.5	(1,-1,0,1)
18.42	4.8170	2.9	(1,0,-1,1)
23.53	3.7814	43.0	(2,-1,-1,0)
25.05	3.5546	29.8	(0,0,0,2)
26.70	3.3385	1.5	(2,-1,-1,1)
27.23	3.2748	1.5	(2,0,-2,0)
28.57	3.1241	9.0	(1,0,-1,2)
30.04	2.9744	6.3	(2,0,-2,1)
34.63	2.5900	100.0	(2,-1,-1,2)
36.29	2.4755	51.1	(3,-1,-2,0)
37.34	2.4085	29.1	(2,-2,0,2)
37.34	2.4085	58.2	(2,0,-2,2)
38.51	2.3378	4.6	(3,-1,-2,1)
38.51	2.3378	2.3	(2,1,-3,1)
40.48	2.2283	2.8	(1,-1,0,3)
40.48	2.2283	5.6	(1,0,-1,3)
41.36	2.1832	27.7	(3,-3,0,0)
41.36	2.1832	55.4	(3,0,-3,0)
43.36	2.0870	1.3	(3,0,-3,1)
44.61	2.0314	26.5	(3,-2,-1,2)
44.61	2.0314	53.0	(3,-1,-2,2)
45.15	2.0080	2.4	(2,-1,-1,3)
47.35	1.9198	4.4	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.84499

eV/atom

Energy/atom

-20.97251

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9725

eV/atom

Volume/atom

19.56

Å³

c/a Ratio

0.9400

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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 · 0.389

Element Family

PostTransition-Noble

Solute Fraction

0.611

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0893

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0565

J/mol·K

Ω Parameter

0.4313

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.290%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3689

smaller = more stable mixing

VEC

5.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.869

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9915

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.617

Family

Sn-rich Multi-Component

Matrix Element

Sn · 0.389

Related Tasks

Related computation task IDs (1)

aaahfoyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296807

Reference Citation

The crystal structure and related material properties of Sc6Sn7Rh5 were obtained from the Materials Project database (MP-ID: mp-3296807, 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_Sc6Sn7Rh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56285549
_cell_length_b   7.56285542
_cell_length_c   7.10913478
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001312
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc6Sn7Rh5
_chemical_formula_sum   'Sc6 Sn7 Rh5'
_cell_volume   352.14288876
_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  0.39311069  0.99696917  0.23810157  1.0
  Sc  Sc1  1  0.60385847  0.60688931  0.23810157  1.0
  Sc  Sc2  1  0.00303083  0.39614153  0.23810157  1.0
  Sc  Sc3  1  0.37162995  0.96200025  0.76659552  1.0
  Sc  Sc4  1  0.59036930  0.62837005  0.76659552  1.0
  Sc  Sc5  1  0.03799975  0.40963070  0.76659552  1.0
  Sn  Sn6  1  0.28756222  0.27399543  0.99976630  1.0
  Sn  Sn7  1  0.98643320  0.71243778  0.99976630  1.0
  Sn  Sn8  1  0.01636269  0.75240409  0.49495186  1.0
  Sn  Sn9  1  0.73604040  0.98363731  0.49495186  1.0
  Sn  Sn10  1  0.24759591  0.26395960  0.49495186  1.0
  Sn  Sn11  1  0.72600457  0.01356680  0.99976630  1.0
  Sn  Sn12  1  0.66666700  0.33333300  0.54985559  1.0
  Rh  Rh13  1  0.00000000  0.00000000  0.76465055  1.0
  Rh  Rh14  1  0.00000000  0.00000000  0.23019898  1.0
  Rh  Rh15  1  0.66666700  0.33333300  0.95341205  1.0
  Rh  Rh16  1  0.33333300  0.66666700  0.48404720  1.0
  Rh  Rh17  1  0.33333300  0.66666700  0.01958788  1.0

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