Ta2CoH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202071 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Ta2CoH

MP-ID

mp-3202071

Elements

Sites

Density

14.4849

g/cm³

Volume

96.72

Å³

Cell a

5.0477

Cell b

5.0477

Cell c

5.0477

α Angle

104.72

β Angle

104.72

γ Angle

119.45

Space Group

I4/mcm

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
20.37	4.3593	1.3	(1,-1,0)
28.97	3.0825	12.6	(1,-1,1)
35.27	2.5448	23.1	(1,1,-1)
37.09	2.4242	33.3	(1,0,-2)
37.09	2.4242	100.0	(2,-1,-1)
41.07	2.1977	3.8	(1,1,-2)
41.07	2.1977	11.5	(2,0,-1)
41.43	2.1796	8.5	(2,-2,0)
46.26	1.9624	15.2	(2,0,-2)
46.26	1.9624	15.2	(2,0,0)
46.59	1.9495	27.6	(2,-2,1)
59.75	1.5476	3.3	(2,0,-3)
59.75	1.5476	2.5	(3,-1,0)
60.03	1.5412	1.4	(2,-2,2)
64.08	1.4531	8.7	(3,-3,0)
64.49	1.4449	6.7	(2,1,-3)
64.49	1.4449	13.5	(3,0,-2)
64.49	1.4449	6.7	(2,1,0)
65.01	1.4346	20.8	(3,-2,1)
65.01	1.4346	6.9	(2,-1,2)
68.01	1.3785	3.4	(3,-3,1)
71.58	1.3183	3.6	(3,-1,-3)
71.58	1.3183	3.6	(3,-1,1)
74.58	1.2724	5.3	(2,2,-2)

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Energy Properties

Formation Energy/atom

-0.20316

eV/atom

Energy/atom

-28.67141

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.6714

eV/atom

Volume/atom

12.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.5059

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.342%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2927

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.500

Related Tasks

Related computation task IDs (1)

aaahaeup

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202071

Reference Citation

The crystal structure and related material properties of Ta2CoH were obtained from the Materials Project database (MP-ID: mp-3202071, 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_Ta2CoH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04768349
_cell_length_b   5.04768347
_cell_length_c   5.04768412
_cell_angle_alpha   104.72452803
_cell_angle_beta   104.72452659
_cell_angle_gamma   119.44949833
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CoH
_chemical_formula_sum   'Ta4 Co2 H2'
_cell_volume   96.71834159
_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  0.16790678  0.66790678  0.83581556  1.0
  Ta  Ta1  1  0.83209322  0.33209322  0.16418444  1.0
  Ta  Ta2  1  0.33209322  0.16790678  0.50000000  1.0
  Ta  Ta3  1  0.66790678  0.83209322  0.50000000  1.0
  Co  Co4  1  0.25000000  0.25000000  0.00000000  1.0
  Co  Co5  1  0.75000000  0.75000000  0.00000000  1.0
  H  H6  1  0.75000000  0.25000000  0.50000000  1.0
  H  H7  1  0.25000000  0.75000000  0.50000000  1.0

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