Ti10AlCuSn6

High-Entropy Materials HEA

MP-ID: mp-3296695 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Ti10AlCuSn6

MP-ID

mp-3296695

Elements

Sites

Density

6.5942

g/cm³

Volume

322.70

Å³

Cell a

8.2088

Cell b

8.2088

Cell c

5.5297

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

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
12.45	7.1090	1.5	(1,-1,0,0)
12.45	7.1090	3.1	(1,0,-1,0)
21.65	4.1044	11.0	(2,-1,-1,0)
21.65	4.1044	5.5	(1,1,-2,0)
25.05	3.5545	6.7	(2,-2,0,0)
25.05	3.5545	13.3	(2,0,-2,0)
27.06	3.2958	23.9	(2,-1,-1,-1)
27.06	3.2958	38.9	(2,-1,-1,1)
27.06	3.2958	19.5	(1,1,-2,-1)
27.06	3.2957	12.0	(1,1,-2,1)
32.38	2.7649	43.2	(0,0,0,2)
33.35	2.6870	1.0	(3,-2,-1,0)
33.35	2.6870	1.0	(3,-1,-2,0)
33.35	2.6870	1.0	(2,1,-3,0)
37.20	2.4168	25.8	(3,-2,-1,-1)
37.20	2.4168	17.7	(3,-2,-1,1)
37.20	2.4168	25.8	(3,-1,-2,-1)
37.20	2.4168	17.7	(3,-1,-2,1)
37.20	2.4168	17.7	(2,1,-3,-1)
37.20	2.4168	25.8	(2,1,-3,1)
37.97	2.3697	50.0	(3,-3,0,0)
37.97	2.3697	100.0	(3,0,-3,0)
39.29	2.2931	53.4	(2,-1,-1,-2)
39.29	2.2931	50.5	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

-0.40595

eV/atom

Energy/atom

-16.81892

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8189

eV/atom

Volume/atom

17.93

Å³

c/a Ratio

0.6736

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.6397

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.5445

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.486%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1985

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.272

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfotz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296695

Reference Citation

The crystal structure and related material properties of Ti10AlCuSn6 were obtained from the Materials Project database (MP-ID: mp-3296695, 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_Ti10AlCuSn6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20879521
_cell_length_b   8.20879522
_cell_length_c   5.52973156
_cell_angle_alpha   90.00002380
_cell_angle_beta   90.00002380
_cell_angle_gamma   120.00017483
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti10AlCuSn6
_chemical_formula_sum   'Ti10 Al1 Cu1 Sn6'
_cell_volume   322.69538809
_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
  Ti  Ti0  1  0.26966478  0.99998536  0.75231089  1.0
  Ti  Ti1  1  0.73033522  0.00001464  0.24768911  1.0
  Ti  Ti2  1  0.99998536  0.26966478  0.75231089  1.0
  Ti  Ti3  1  0.00001464  0.73033522  0.24768911  1.0
  Ti  Ti4  1  0.73031469  0.73031469  0.75230916  1.0
  Ti  Ti5  1  0.26968531  0.26968531  0.24769084  1.0
  Ti  Ti6  1  0.33334551  0.66665449  0.50000000  1.0
  Ti  Ti7  1  0.66665449  0.33334551  0.50000000  1.0
  Ti  Ti8  1  0.66665499  0.33334501  0.00000000  1.0
  Ti  Ti9  1  0.33334501  0.66665499  0.00000000  1.0
  Al  Al10  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu11  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn12  1  0.61576676  0.00001613  0.74939150  1.0
  Sn  Sn13  1  0.38423324  0.99998387  0.25060850  1.0
  Sn  Sn14  1  0.00001613  0.61576676  0.74939150  1.0
  Sn  Sn15  1  0.99998387  0.38423324  0.25060850  1.0
  Sn  Sn16  1  0.38419842  0.38419842  0.74940316  1.0
  Sn  Sn17  1  0.61580158  0.61580158  0.25059684  1.0

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