Sc(TaSn)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203042 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Sc(TaSn)6

MP-ID

mp-3203042

Elements

Sites

Density

11.2206

g/cm³

Volume

272.73

Å³

Cell a

5.7264

Cell b

5.7264

Cell c

9.6038

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

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
17.89	4.9592	28.0	(1,0,-1,0)
18.48	4.8019	44.3	(0,0,0,2)
27.87	3.2013	2.1	(0,0,0,3)
31.24	2.8632	13.3	(2,-1,-1,0)
33.31	2.6896	10.6	(1,0,-1,3)
36.23	2.4796	63.6	(2,0,-2,0)
36.54	2.4592	52.8	(2,-1,-1,2)
37.46	2.4009	38.5	(0,0,0,4)
40.96	2.2032	50.0	(2,0,-2,2)
40.96	2.2032	100.0	(2,-2,0,2)
41.80	2.1610	23.7	(1,0,-1,4)
42.35	2.1341	5.5	(2,-1,-1,3)
46.32	1.9603	3.1	(2,0,-2,3)
48.57	1.8744	2.2	(3,-1,-2,0)
48.57	1.8744	2.2	(3,-2,-1,0)
50.99	1.7911	1.3	(1,0,-1,5)
53.10	1.7249	24.3	(2,0,-2,4)
55.60	1.6531	1.8	(3,-3,0,0)
56.93	1.6175	4.6	(3,-1,-2,3)
59.10	1.5631	8.9	(3,0,-3,2)
59.10	1.5631	4.4	(3,-3,0,2)
60.81	1.5233	2.9	(1,0,-1,6)
62.90	1.4775	14.6	(3,-1,-2,4)
63.32	1.4688	1.7	(3,0,-3,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.16973

eV/atom

Energy/atom

-34.89486

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.8949

eV/atom

Volume/atom

20.98

Å³

c/a Ratio

1.6771

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

Ta · 0.462

Element Family

5d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9110

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5742

J/mol·K

Ω Parameter

3.7496

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.893%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2420

smaller = more stable mixing

VEC

4.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.820

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.538

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.462

Related Tasks

Related computation task IDs (1)

aaahagfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203042

Reference Citation

The crystal structure and related material properties of Sc(TaSn)6 were obtained from the Materials Project database (MP-ID: mp-3203042, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sc(TaSn)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72641035
_cell_length_b   5.72641007
_cell_length_c   9.60377723
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999595
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc(TaSn)6
_chemical_formula_sum   'Sc1 Ta6 Sn6'
_cell_volume   272.73296738
_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  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta1  1  0.50000000  0.00000000  0.75151775  1.0
  Ta  Ta2  1  0.50000000  0.50000000  0.75151775  1.0
  Ta  Ta3  1  0.00000000  0.50000000  0.75151775  1.0
  Ta  Ta4  1  0.50000000  0.00000000  0.24848225  1.0
  Ta  Ta5  1  0.50000000  0.50000000  0.24848225  1.0
  Ta  Ta6  1  0.00000000  0.50000000  0.24848225  1.0
  Sn  Sn7  1  0.00000000  0.00000000  0.68282456  1.0
  Sn  Sn8  1  0.00000000  0.00000000  0.31717544  1.0
  Sn  Sn9  1  0.33333300  0.66666700  0.50000000  1.0
  Sn  Sn10  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn11  1  0.33333300  0.66666700  0.00000000  1.0
  Sn  Sn12  1  0.66666700  0.33333300  0.00000000  1.0

Get direct link