Ta4Al6CoRh

High-Entropy Materials HEA

MP-ID: mp-3293080 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Ta4Al6CoRh

MP-ID

mp-3293080

Elements

Sites

Density

9.7293

g/cm³

Volume

178.78

Å³

Cell a

5.1097

Cell b

5.1097

Cell c

7.9071

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

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
11.19	7.9071	1.1	(0,0,0,1)
20.07	4.4251	14.6	(1,0,-1,0)
22.49	3.9536	32.9	(0,0,0,2)
23.03	3.8615	38.2	(1,0,-1,1)
30.32	2.9483	2.3	(1,-1,0,2)
30.32	2.9483	1.1	(1,0,-1,2)
35.13	2.5548	100.0	(2,-1,-1,0)
39.81	2.2645	85.7	(1,0,-1,3)
40.78	2.2125	7.1	(2,0,-2,0)
42.11	2.1458	83.6	(2,-1,-1,2)
42.42	2.1307	27.6	(2,0,-2,1)
45.91	1.9768	1.1	(0,0,0,4)
50.57	1.8049	6.1	(1,0,-1,4)
54.12	1.6946	12.1	(2,-2,0,3)
54.12	1.6946	6.0	(2,0,-2,3)
54.89	1.6725	2.2	(3,-1,-2,0)
56.22	1.6363	7.3	(3,-1,-2,1)
62.35	1.4892	12.7	(1,0,-1,5)
63.02	1.4750	18.4	(3,0,-3,0)
66.17	1.4122	12.8	(2,-3,1,3)
66.17	1.4122	25.7	(3,-1,-2,3)
67.81	1.3820	13.5	(3,-3,0,2)
67.81	1.3820	6.7	(3,0,-3,2)
71.60	1.3179	2.2	(0,0,0,6)

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Energy Properties

Formation Energy/atom

-0.53202

eV/atom

Energy/atom

-23.20956

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.2096

eV/atom

Volume/atom

14.90

Å³

c/a Ratio

1.5475

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0075

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

0.6987

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.185%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2140

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.439

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjky

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293080

Reference Citation

The crystal structure and related material properties of Ta4Al6CoRh were obtained from the Materials Project database (MP-ID: mp-3293080, 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_Ta4Al6CoRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10964505
_cell_length_b   5.10964555
_cell_length_c   7.90709770
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000306
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4Al6CoRh
_chemical_formula_sum   'Ta4 Al6 Co1 Rh1'
_cell_volume   178.78423912
_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  0.66666600  0.33333300  0.06839307  1.0
  Ta  Ta1  1  0.66666600  0.33333300  0.43173747  1.0
  Ta  Ta2  1  0.33333400  0.66666700  0.56826053  1.0
  Ta  Ta3  1  0.33333400  0.66666700  0.93160693  1.0
  Al  Al4  1  0.16804769  0.33609539  0.25454768  1.0
  Al  Al5  1  0.16804769  0.83195131  0.25454768  1.0
  Al  Al6  1  0.66390361  0.83195131  0.25454768  1.0
  Al  Al7  1  0.33609539  0.16804669  0.74545232  1.0
  Al  Al8  1  0.83195031  0.16804669  0.74545232  1.0
  Al  Al9  1  0.83195131  0.66390461  0.74545232  1.0
  Co  Co10  1  0.00000000  0.00000000  0.49999900  1.0
  Rh  Rh11  1  0.00000000  0.00000000  0.00000000  1.0

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