Ta6VCo6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296004 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ta6VCo6

MP-ID

mp-3296004

Elements

Sites

Density

13.9423

g/cm³

Volume

177.49

Å³

Cell a

4.8834

Cell b

4.8834

Cell c

9.0447

α Angle

74.34

β Angle

74.34

γ Angle

60.00

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
10.29	8.5940	10.5	(0,0,1)
20.67	4.2970	12.6	(0,0,2)
21.29	4.1734	7.8	(1,1,1)
21.29	4.1734	15.6	(1,0,0)
25.19	3.5359	14.6	(1,1,2)
31.22	2.8647	1.3	(0,0,3)
35.01	2.5633	19.2	(1,0,3)
36.81	2.4417	46.2	(2,1,1)
36.81	2.4417	92.4	(1,2,1)
38.32	2.3487	3.0	(2,1,0)
38.32	2.3487	6.0	(1,2,2)
41.00	2.2014	62.7	(1,0,-3)
41.00	2.2014	31.3	(0,1,-3)
42.06	2.1485	12.6	(0,0,4)
42.59	2.1229	100.0	(2,1,-1)
42.91	2.1075	35.3	(2,2,1)
43.36	2.0867	1.0	(2,2,2)
43.36	2.0867	2.0	(2,0,0)
44.18	2.0500	53.6	(1,0,4)
45.13	2.0092	22.4	(2,2,0)
46.41	1.9565	13.4	(2,2,3)
46.41	1.9565	6.7	(0,2,-1)
49.02	1.8583	12.9	(2,1,-2)
49.02	1.8583	2.6	(1,-1,3)

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Energy Properties

Formation Energy/atom

-0.16884

eV/atom

Energy/atom

-29.78776

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.7878

eV/atom

Volume/atom

13.65

Å³

c/a Ratio

1.8521

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0364

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.462

Element Family

5d-TM

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.8394

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.457%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1832

smaller = more stable mixing

VEC

6.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.580

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8292

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.538

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.462

Related Tasks

Related computation task IDs (1)

aaahfntk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296004

Reference Citation

The crystal structure and related material properties of Ta6VCo6 were obtained from the Materials Project database (MP-ID: mp-3296004, 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_Ta6VCo6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88337784
_cell_length_b   4.88337734
_cell_length_c   9.04465664
_cell_angle_alpha   74.33815161
_cell_angle_beta   74.33815743
_cell_angle_gamma   59.99999328
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta6VCo6
_chemical_formula_sum   'Ta6 V1 Co6'
_cell_volume   177.48682551
_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  0.16602954  0.16602954  0.50191239  1.0
  Ta  Ta1  1  0.83397046  0.83397046  0.49808761  1.0
  Ta  Ta2  1  0.34593788  0.34593788  0.96218637  1.0
  Ta  Ta3  1  0.65406212  0.65406212  0.03781363  1.0
  Ta  Ta4  1  0.45015032  0.45015032  0.64954904  1.0
  Ta  Ta5  1  0.54984968  0.54984968  0.35045096  1.0
  V  V6  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co7  1  0.58858606  0.09280416  0.22580361  1.0
  Co  Co8  1  0.09280416  0.09280416  0.22580361  1.0
  Co  Co9  1  0.09280416  0.58858606  0.22580361  1.0
  Co  Co10  1  0.41141394  0.90719584  0.77419639  1.0
  Co  Co11  1  0.90719584  0.90719584  0.77419639  1.0
  Co  Co12  1  0.90719584  0.41141394  0.77419639  1.0

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