Y(TaSn)6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203371 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Y(TaSn)6

MP-ID

mp-3203371

Elements

Sites

Density

11.3787

g/cm³

Volume

275.36

Å³

Cell a

5.7520

Cell b

5.7520

Cell c

9.6101

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
17.81	4.9814	22.5	(1,0,-1,0)
18.46	4.8051	39.1	(0,0,0,2)
27.85	3.2034	3.7	(0,0,0,3)
31.10	2.8760	12.1	(1,1,-2,0)
31.10	2.8760	6.1	(2,-1,-1,0)
33.25	2.6943	5.4	(0,1,-1,3)
33.25	2.6943	10.8	(1,0,-1,3)
36.06	2.4907	76.5	(2,0,-2,0)
36.41	2.4677	23.6	(1,-2,1,2)
36.41	2.4677	47.1	(2,-1,-1,2)
37.43	2.4025	41.4	(0,0,0,4)
40.81	2.2113	100.0	(2,-2,0,2)
40.81	2.2113	50.0	(2,0,-2,2)
41.74	2.1640	27.7	(1,0,-1,4)
42.23	2.1401	2.8	(1,-2,1,3)
42.23	2.1401	5.6	(2,-1,-1,3)
46.17	1.9663	1.9	(0,2,-2,3)
46.17	1.9663	3.8	(2,0,-2,3)
48.34	1.8828	2.4	(2,1,-3,0)
48.34	1.8828	1.2	(3,-1,-2,0)
52.95	1.7292	8.6	(0,2,-2,4)
52.95	1.7292	17.2	(2,0,-2,4)
55.33	1.6605	1.2	(0,3,-3,0)
55.33	1.6605	1.2	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.22929

eV/atom

Energy/atom

-35.64019

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.6402

eV/atom

Volume/atom

21.18

Å³

c/a Ratio

1.6708

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

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

3.7263

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2594

smaller = more stable mixing

VEC

4.385

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.842

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)

aaahagsp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203371

Reference Citation

The crystal structure and related material properties of Y(TaSn)6 were obtained from the Materials Project database (MP-ID: mp-3203371, 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…

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Raw CIF Data

# generated using pymatgen
data_Y(TaSn)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75198015
_cell_length_b   5.75198128
_cell_length_c   9.61011454
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999917
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(TaSn)6
_chemical_formula_sum   'Y1 Ta6 Sn6'
_cell_volume   275.35568160
_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
  Y  Y0  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta1  1  0.50000000  0.00000000  0.75088103  1.0
  Ta  Ta2  1  0.00000000  0.50000000  0.24911897  1.0
  Ta  Ta3  1  0.50000000  0.00000000  0.24911897  1.0
  Ta  Ta4  1  0.50000000  0.50000000  0.24911897  1.0
  Ta  Ta5  1  0.50000000  0.50000000  0.75088103  1.0
  Ta  Ta6  1  0.00000000  0.50000000  0.75088103  1.0
  Sn  Sn7  1  0.33333300  0.66666700  0.50000000  1.0
  Sn  Sn8  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn9  1  0.33333300  0.66666700  0.00000000  1.0
  Sn  Sn10  1  0.66666700  0.33333300  0.00000000  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.32796095  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.67203905  1.0

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