Ta10Al4Cu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295058 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

Ta10Al4Cu

MP-ID

mp-3295058

Elements

Sites

Density

13.1249

g/cm³

Volume

501.25

Å³

Cell a

9.8405

Cell b

9.8405

Cell c

5.1764

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

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
12.72	6.9583	1.8	(1,1,0)
19.38	4.5812	36.1	(1,0,1)
20.18	4.4008	20.7	(2,1,0)
21.39	4.1532	13.5	(1,1,1)
25.60	3.4791	10.1	(2,2,0)
26.59	3.3529	14.1	(2,1,1)
28.69	3.1118	9.6	(3,1,0)
32.31	2.7707	15.5	(3,0,1)
32.81	2.7293	12.1	(3,2,0)
33.60	2.6670	36.2	(3,1,1)
34.66	2.5882	8.1	(0,0,2)
36.52	2.4601	8.4	(4,0,0)
37.06	2.4258	8.8	(1,1,2)
37.24	2.4142	4.0	(3,2,1)
37.69	2.3867	96.3	(4,1,0)
38.83	2.3194	60.7	(3,3,0)
39.33	2.2906	68.6	(2,0,2)
40.43	2.2310	87.4	(2,1,2)
41.02	2.2004	4.2	(4,2,0)
41.67	2.1674	100.0	(4,1,1)
42.72	2.1167	31.3	(3,3,1)
43.58	2.0766	6.1	(2,2,2)
45.59	1.9899	12.6	(3,1,2)
46.12	1.9681	1.3	(4,3,0)

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Energy Properties

Formation Energy/atom

-0.26704

eV/atom

Energy/atom

-35.17995

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.1799

eV/atom

Volume/atom

16.71

Å³

c/a Ratio

0.5260

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0067

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6788

J/mol·K

Ω Parameter

1.2789

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.106%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1037

smaller = more stable mixing

VEC

4.867

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.227

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7312

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.647

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.667

Related Tasks

Related computation task IDs (1)

aaahfmja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295058

Reference Citation

The crystal structure and related material properties of Ta10Al4Cu were obtained from the Materials Project database (MP-ID: mp-3295058, 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_Ta10Al4Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84044681
_cell_length_b   9.84044681
_cell_length_c   5.17637867
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta10Al4Cu
_chemical_formula_sum   'Ta20 Al8 Cu2'
_cell_volume   501.25148845
_cell_formula_units_Z   2
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  0.39910523  0.39910523  0.00000000  1.0
  Ta  Ta1  1  0.89910523  0.10089477  0.50000000  1.0
  Ta  Ta2  1  0.10089477  0.89910523  0.50000000  1.0
  Ta  Ta3  1  0.60089477  0.60089477  0.00000000  1.0
  Ta  Ta4  1  0.13016627  0.46461928  0.00000000  1.0
  Ta  Ta5  1  0.96461928  0.36983373  0.50000000  1.0
  Ta  Ta6  1  0.03538072  0.63016627  0.50000000  1.0
  Ta  Ta7  1  0.86983373  0.53538072  0.00000000  1.0
  Ta  Ta8  1  0.36983373  0.96461928  0.50000000  1.0
  Ta  Ta9  1  0.63016627  0.03538072  0.50000000  1.0
  Ta  Ta10  1  0.46461928  0.13016627  0.00000000  1.0
  Ta  Ta11  1  0.53538072  0.86983373  0.00000000  1.0
  Ta  Ta12  1  0.18136802  0.18136802  0.25178391  1.0
  Ta  Ta13  1  0.68136802  0.31863198  0.75178391  1.0
  Ta  Ta14  1  0.31863198  0.68136802  0.75178391  1.0
  Ta  Ta15  1  0.81863198  0.81863198  0.25178391  1.0
  Ta  Ta16  1  0.31863198  0.68136802  0.24821609  1.0
  Ta  Ta17  1  0.68136802  0.31863198  0.24821609  1.0
  Ta  Ta18  1  0.18136802  0.18136802  0.74821609  1.0
  Ta  Ta19  1  0.81863198  0.81863198  0.74821609  1.0
  Al  Al20  1  0.25656526  0.93506123  0.00000000  1.0
  Al  Al21  1  0.43506123  0.24343474  0.50000000  1.0
  Al  Al22  1  0.56493877  0.75656526  0.50000000  1.0
  Al  Al23  1  0.74343474  0.06493877  0.00000000  1.0
  Al  Al24  1  0.24343474  0.43506123  0.50000000  1.0
  Al  Al25  1  0.75656526  0.56493877  0.50000000  1.0
  Al  Al26  1  0.93506123  0.25656526  0.00000000  1.0
  Al  Al27  1  0.06493877  0.74343474  0.00000000  1.0
  Cu  Cu28  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu29  1  0.50000000  0.50000000  0.50000000  1.0

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