Ta2Co6H

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202294 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ta2Co6H

MP-ID

mp-3202294

Elements

Sites

Density

12.4093

g/cm³

Volume

95.88

Å³

Cell a

5.1374

Cell b

5.1374

Cell c

5.1374

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 20)

2θ	d (Å)	I	hkl
24.50	3.6327	32.8	(1,1,0)
34.93	2.5687	27.9	(1,0,-1)
43.13	2.0973	100.0	(2,0,0)
50.23	1.8164	31.8	(2,0,2)
50.23	1.8164	15.9	(2,2,0)
56.66	1.6246	7.4	(2,-1,1)
56.66	1.6246	7.4	(3,2,1)
62.64	1.4830	7.4	(2,-1,-1)
62.64	1.4830	3.7	(3,1,0)
73.77	1.2844	9.6	(2,-2,0)
73.77	1.2844	19.3	(2,0,-2)
79.09	1.2109	1.5	(3,-1,0)
79.09	1.2109	4.5	(4,1,1)
79.09	1.2109	1.5	(1,4,1)
84.30	1.1488	3.5	(3,-1,2)
84.30	1.1488	1.3	(4,3,1)
89.47	1.0953	11.9	(2,-2,-2)
89.47	1.0953	11.9	(2,0,4)
89.47	1.0953	8.9	(4,2,0)
89.47	1.0953	3.0	(2,4,0)

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Energy Properties

Formation Energy/atom

-0.10143

eV/atom

Energy/atom

-20.10634

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1063

eV/atom

Volume/atom

10.65

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6951

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.028110

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.9483

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.822%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2027

smaller = more stable mixing

VEC

7.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.770

Family

Co-based Alloy

Matrix Element

Co · 0.667

Related Tasks

Related computation task IDs (1)

aaahafde

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202294

Reference Citation

The crystal structure and related material properties of Ta2Co6H were obtained from the Materials Project database (MP-ID: mp-3202294, 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_Ta2Co6H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13741576
_cell_length_b   5.13741554
_cell_length_c   5.13741616
_cell_angle_alpha   59.99999601
_cell_angle_beta   59.99999747
_cell_angle_gamma   60.00000777
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Co6H
_chemical_formula_sum   'Ta2 Co6 H1'
_cell_volume   95.87804327
_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  0.24999900  0.24999900  0.24999900  1.0
  Ta  Ta1  1  0.75000000  0.75000000  0.75000000  1.0
  Co  Co2  1  0.74797539  0.25202461  0.25202461  1.0
  Co  Co3  1  0.74797539  0.74797539  0.25202461  1.0
  Co  Co4  1  0.25202461  0.74797539  0.25202461  1.0
  Co  Co5  1  0.25202461  0.74797539  0.74797539  1.0
  Co  Co6  1  0.25202461  0.25202461  0.74797539  1.0
  Co  Co7  1  0.74797539  0.25202461  0.74797539  1.0
  H  H8  1  0.00000000  0.00000000  0.00000000  1.0

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