Ti(AlCu)6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295764 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Ti(AlCu)6

MP-ID

mp-3295764

Elements

Sites

Density

5.5918

g/cm³

Volume

175.51

Å³

Cell a

6.4464

Cell b

6.4464

Cell c

6.4464

α Angle

134.79

β Angle

98.96

γ Angle

98.03

Space Group

Immm

Point Group

mmm

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
14.89	5.9509	3.0	(0,1,-1)
20.77	4.2757	21.3	(0,1,0)
21.01	4.2278	11.3	(1,1,-1)
21.21	4.1883	100.0	(1,-1,1)
29.86	2.9920	26.6	(1,0,1)
30.03	2.9754	12.9	(0,2,-2)
33.81	2.6514	3.4	(1,-2,2)
36.25	2.4780	1.6	(1,-1,-1)
36.68	2.4500	1.5	(1,2,-1)
36.68	2.4500	1.5	(2,1,-2)
36.95	2.4327	10.7	(1,-1,2)
42.28	2.1378	89.6	(0,2,0)
42.38	2.1327	31.0	(0,0,2)
42.76	2.1148	58.2	(2,1,0)
42.78	2.1139	45.0	(2,2,-2)
42.89	2.1085	16.3	(2,0,1)
43.20	2.0941	55.5	(2,-2,2)
45.74	1.9836	1.6	(0,3,-3)
47.77	1.9041	58.2	(1,1,1)
47.77	1.9041	58.2	(3,-1,-1)
48.22	1.8872	54.1	(1,3,-3)
48.40	1.8807	8.4	(2,-1,2)
48.40	1.8807	8.4	(2,-3,2)
48.51	1.8765	10.0	(1,-3,3)

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Energy Properties

Formation Energy/atom

-0.31460

eV/atom

Energy/atom

-9.42315

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.4232

eV/atom

Volume/atom

13.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6104

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

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

1.4305

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.741%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1506

smaller = more stable mixing

VEC

6.769

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.391

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnke

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295764

Reference Citation

The crystal structure and related material properties of Ti(AlCu)6 were obtained from the Materials Project database (MP-ID: mp-3295764, 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_Ti(AlCu)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44642039
_cell_length_b   6.44642044
_cell_length_c   6.44642073
_cell_angle_alpha   134.78745858
_cell_angle_beta   98.96159753
_cell_angle_gamma   98.03330148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(AlCu)6
_chemical_formula_sum   'Ti1 Al6 Cu6'
_cell_volume   175.51232049
_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  0.00000000  0.00000000  0.00000000  1.0
  Al  Al1  1  0.65919740  0.65919740  1.00000000  1.0
  Al  Al2  1  0.34080260  0.34080260  0.00000000  1.0
  Al  Al3  1  0.34048432  0.00000000  0.34048432  1.0
  Al  Al4  1  0.65951568  1.00000000  0.65951568  1.0
  Al  Al5  1  0.17888858  0.67888858  0.50000000  1.0
  Al  Al6  1  0.82111142  0.32111142  0.50000000  1.0
  Cu  Cu7  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu8  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu9  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu10  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu11  1  0.76175225  0.50000000  0.26175225  1.0
  Cu  Cu12  1  0.23824775  0.50000000  0.73824775  1.0

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