DyTa5TiSn6

High-Entropy Materials HEA

MP-ID: mp-3252201 · Space group: Cmm2 (#35)

Materials Project API

Basic Information

Formula

DyTa5TiSn6

MP-ID

mp-3252201

Elements

Sites

Density

11.0869

g/cm³

Volume

273.69

Å³

Cell a

5.7310

Cell b

5.7415

Cell c

9.5987

α Angle

90.00

β Angle

90.00

γ Angle

119.94

Space Group

Cmm2

Point Group

mm2

Crystal System

Orthorhombic

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
9.21	9.5987	11.5	(0,0,1)
17.83	4.9754	15.1	(0,1,0)
17.86	4.9662	1.5	(1,0,0)
18.49	4.7993	26.6	(0,0,2)
20.10	4.4172	4.4	(0,1,1)
20.13	4.4108	4.2	(1,0,1)
20.13	4.4108	4.2	(1,-1,1)
25.79	3.4542	8.9	(0,1,2)
27.88	3.1996	8.5	(0,0,3)
31.16	2.8708	34.0	(1,1,0)
31.21	2.8655	6.3	(2,-1,0)
32.56	2.7504	2.8	(1,1,1)
32.61	2.7458	1.3	(2,-1,1)
33.29	2.6911	11.8	(0,1,3)
33.31	2.6897	23.7	(1,0,3)
36.11	2.4877	30.9	(0,2,0)
36.17	2.4831	63.5	(2,0,0)
36.47	2.4637	54.1	(1,1,2)
36.52	2.4603	49.8	(2,-1,2)
37.48	2.3997	54.1	(0,0,4)
40.86	2.2086	51.8	(0,2,2)
40.92	2.2054	100.0	(2,0,2)
41.79	2.1614	14.4	(0,1,4)
41.81	2.1607	10.4	(1,0,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.26974

eV/atom

Energy/atom

-33.83558

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.8356

eV/atom

Volume/atom

21.05

Å³

c/a Ratio

1.6749

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1190

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3031

J/mol·K

Ω Parameter

4.1401

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.924%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2574

smaller = more stable mixing

VEC

4.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.993

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8072

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdayr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252201

Reference Citation

The crystal structure and related material properties of DyTa5TiSn6 were obtained from the Materials Project database (MP-ID: mp-3252201, 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_DyTa5TiSn6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73096948
_cell_length_b   5.74154282
_cell_length_c   9.59866140
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.93909502
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyTa5TiSn6
_chemical_formula_sum   'Dy1 Ta5 Ti1 Sn6'
_cell_volume   273.69333100
_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
  Dy  Dy0  1  0.00000000  0.00000000  0.00152497  1.0
  Ta  Ta1  1  0.50000000  0.50000000  0.75037414  1.0
  Ta  Ta2  1  0.00000000  0.50000000  0.75037414  1.0
  Ta  Ta3  1  0.50000000  0.50000000  0.24859572  1.0
  Ta  Ta4  1  0.50000000  0.00000000  0.24958176  1.0
  Ta  Ta5  1  0.00000000  0.50000000  0.24859572  1.0
  Ti  Ti6  1  0.50000000  0.00000000  0.75082854  1.0
  Sn  Sn7  1  0.66534307  0.33068615  0.99843027  1.0
  Sn  Sn8  1  0.33465693  0.66931385  0.99843027  1.0
  Sn  Sn9  1  0.66565791  0.33131382  0.50028388  1.0
  Sn  Sn10  1  0.33434209  0.66868618  0.50028388  1.0
  Sn  Sn11  1  0.00000000  0.00000000  0.67661767  1.0
  Sn  Sn12  1  0.00000000  0.00000000  0.32608102  1.0

Get direct link