Ta6AlZn6

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293979 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ta6AlZn6

MP-ID

mp-3293979

Elements

Sites

Density

12.5050

g/cm³

Volume

199.86

Å³

Cell a

9.6099

Cell b

9.6099

Cell c

9.6099

α Angle

30.27

β Angle

30.27

γ Angle

30.27

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
9.65	9.1627	23.6	(1,1,1)
19.38	4.5813	8.0	(2,2,2)
20.69	4.2930	8.6	(0,0,1)
20.69	4.2930	17.1	(1,0,0)
24.23	3.6733	13.8	(2,1,1)
33.24	2.6954	7.0	(3,3,2)
35.78	2.5094	38.5	(1,0,-1)
35.78	2.5094	77.0	(1,-1,0)
37.15	2.4202	11.5	(2,1,0)
37.15	2.4202	2.3	(1,2,0)
38.76	2.3232	34.0	(3,3,4)
38.76	2.3232	67.9	(4,3,3)
39.33	2.2907	8.4	(4,4,4)
41.01	2.2008	100.0	(3,2,1)
41.69	2.1664	41.4	(1,1,-1)
41.69	2.1664	66.3	(4,4,3)
42.10	2.1465	4.1	(2,0,0)
43.69	2.0720	8.2	(0,2,2)
43.69	2.0720	16.3	(2,2,0)
44.85	2.0210	13.7	(3,1,1)
44.85	2.0210	6.8	(1,3,1)
46.86	1.9389	4.2	(4,2,3)
46.86	1.9389	2.1	(4,3,2)
47.84	1.9014	3.6	(3,1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.19208

eV/atom

Energy/atom

-27.24952

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.2495

eV/atom

Volume/atom

15.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0086

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.462

Element Family

5d-TM

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

11.5979

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.150%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0727

smaller = more stable mixing

VEC

8.077

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.247

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfktn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293979

Reference Citation

The crystal structure and related material properties of Ta6AlZn6 were obtained from the Materials Project database (MP-ID: mp-3293979, 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_Ta6AlZn6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.60990684
_cell_length_b   9.60990683
_cell_length_c   9.60990747
_cell_angle_alpha   30.27324767
_cell_angle_beta   30.27324951
_cell_angle_gamma   30.27324829
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta6AlZn6
_chemical_formula_sum   'Ta6 Al1 Zn6'
_cell_volume   199.86492392
_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
  Ta  Ta0  1  0.83467160  0.83467160  0.83467160  1.0
  Ta  Ta1  1  0.16532840  0.16532840  0.16532840  1.0
  Ta  Ta2  1  0.64962616  0.64962616  0.64962616  1.0
  Ta  Ta3  1  0.35037384  0.35037384  0.35037384  1.0
  Ta  Ta4  1  0.54532649  0.54532649  0.54532649  1.0
  Ta  Ta5  1  0.45467351  0.45467351  0.45467351  1.0
  Al  Al6  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn7  1  0.90671923  0.41493108  0.90671923  1.0
  Zn  Zn8  1  0.90671923  0.90671923  0.41493108  1.0
  Zn  Zn9  1  0.41493108  0.90671923  0.90671923  1.0
  Zn  Zn10  1  0.09328077  0.58506892  0.09328077  1.0
  Zn  Zn11  1  0.09328077  0.09328077  0.58506892  1.0
  Zn  Zn12  1  0.58506892  0.09328077  0.09328077  1.0

Get direct link