Ta4Ni2C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867754 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Ta4Ni2C

MP-ID

mp-867754

Elements

Sites

Density

14.4338

g/cm³

Volume

392.62

Å³

Cell a

8.2191

Cell b

8.2191

Cell c

8.2191

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-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 24)

2θ	d (Å)	I	hkl
13.19	6.7110	3.1	(1,0,0)
13.19	6.7107	1.0	(1,1,1)
21.62	4.1097	1.2	(1,0,-1)
21.62	4.1095	1.2	(2,1,1)
25.41	3.5047	3.0	(1,1,-1)
25.41	3.5047	4.9	(2,1,0)
25.41	3.5046	2.0	(2,2,1)
26.56	3.3555	20.2	(2,0,0)
26.57	3.3554	6.7	(2,2,2)
30.77	2.9059	9.3	(2,2,0)
33.61	2.6667	95.1	(2,0,-1)
33.61	2.6667	47.6	(3,1,1)
33.61	2.6666	31.7	(3,2,2)
33.61	2.6666	15.9	(2,3,2)
37.92	2.3727	49.5	(2,-1,-1)
37.92	2.3727	16.5	(1,0,3)
37.92	2.3727	82.5	(3,1,0)
37.92	2.3726	49.5	(3,3,2)
40.32	2.2370	50.0	(2,-1,2)
40.32	2.2370	100.0	(3,0,0)
40.32	2.2370	99.4	(3,0,2)
40.32	2.2370	49.7	(3,2,0)
40.32	2.2370	74.5	(3,3,1)
40.32	2.2369	25.1	(3,3,3)

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Energy Properties

Formation Energy/atom

-0.45103

eV/atom

Energy/atom

-33.06218

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.0622

eV/atom

Volume/atom

14.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.571

Element Family

5d-TM

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.3915

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.188%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3663

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

Interstitial Alloy

Matrix Element

Ta · 0.571

Related Tasks

Related computation task IDs (5)

aaacibqe aaadunvb aaaetipj aaafxazy aaafzzkn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867754

Reference Citation

The crystal structure and related material properties of Ta4Ni2C were obtained from the Materials Project database (MP-ID: mp-867754, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ta4Ni2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.21906772
_cell_length_b   8.21906750
_cell_length_c   8.21906799
_cell_angle_alpha   60.00200464
_cell_angle_beta   60.00199502
_cell_angle_gamma   60.00200319
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4Ni2C
_chemical_formula_sum   'Ta16 Ni8 C4'
_cell_volume   392.61996754
_cell_formula_units_Z   4
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  0.62500669  0.62500684  0.62500674  1.0
  Ta  Ta1  1  0.62500657  0.62500684  0.12498005  1.0
  Ta  Ta2  1  0.12497999  0.62500705  0.62500646  1.0
  Ta  Ta3  1  0.62500675  0.12497974  0.62500682  1.0
  Ta  Ta4  1  0.43297147  0.06702793  0.06702806  1.0
  Ta  Ta5  1  0.06702892  0.43297197  0.43297165  1.0
  Ta  Ta6  1  0.06702786  0.43297167  0.06702799  1.0
  Ta  Ta7  1  0.06702805  0.06702791  0.43297141  1.0
  Ta  Ta8  1  0.43297188  0.06702899  0.43297163  1.0
  Ta  Ta9  1  0.43297167  0.43297195  0.06702898  1.0
  Ta  Ta10  1  0.18294832  0.81705224  0.18294833  1.0
  Ta  Ta11  1  0.81705180  0.18294715  0.81705179  1.0
  Ta  Ta12  1  0.81705207  0.18294841  0.18294848  1.0
  Ta  Ta13  1  0.18294832  0.18294851  0.81705207  1.0
  Ta  Ta14  1  0.18294718  0.81705184  0.81705164  1.0
  Ta  Ta15  1  0.81705165  0.81705189  0.18294725  1.0
  Ni  Ni16  1  0.83019092  0.83019178  0.83019040  1.0
  Ni  Ni17  1  0.83019906  0.83019930  0.50940855  1.0
  Ni  Ni18  1  0.50940916  0.83019817  0.83020004  1.0
  Ni  Ni19  1  0.83019955  0.50940826  0.83019940  1.0
  Ni  Ni20  1  0.41980949  0.41980913  0.41981042  1.0
  Ni  Ni21  1  0.41980097  0.41980124  0.74058952  1.0
  Ni  Ni22  1  0.41980190  0.74058992  0.41980090  1.0
  Ni  Ni23  1  0.74058987  0.41980138  0.41980137  1.0
  C  C24  1  0.12499972  0.12499969  0.12499984  1.0
  C  C25  1  0.12499972  0.12499970  0.62500077  1.0
  C  C26  1  0.62500076  0.12499967  0.12499978  1.0
  C  C27  1  0.12499969  0.62500084  0.12499968  1.0

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