Ta2CN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979265 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Ta2CN3

MP-ID

mp-979265

Elements

Sites

Density

9.6492

g/cm³

Volume

71.58

Å³

Cell a

5.4084

Cell b

5.4084

Cell c

2.8256

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
18.95	4.6838	100.0	(1,0,-1,0)
31.67	2.8256	26.5	(0,0,0,1)
33.13	2.7042	96.3	(2,-1,-1,0)
37.16	2.4194	34.8	(1,0,-1,1)
38.44	2.3419	8.6	(2,0,-2,0)
46.48	1.9537	78.3	(2,-1,-1,1)
50.62	1.8031	23.1	(2,0,-2,1)
51.63	1.7703	14.6	(3,-1,-2,0)
59.18	1.5613	6.2	(3,-3,0,0)
59.18	1.5613	12.5	(3,0,-3,0)
61.85	1.5002	5.4	(3,-2,-1,1)
61.85	1.5002	10.8	(3,-1,-2,1)
66.14	1.4128	5.5	(0,0,0,2)
68.69	1.3665	8.2	(3,-3,0,1)
68.69	1.3665	16.4	(3,0,-3,1)
69.49	1.3526	6.0	(1,0,-1,2)
69.52	1.3521	9.5	(4,-2,-2,0)
69.52	1.3521	4.7	(2,2,-4,0)
72.80	1.2991	3.5	(4,-1,-3,0)
72.80	1.2991	1.7	(3,1,-4,0)
76.00	1.2522	18.1	(2,-1,-1,2)
78.41	1.2197	13.8	(4,-2,-2,1)
79.18	1.2097	2.7	(2,0,-2,2)
81.56	1.1803	2.5	(4,-3,-1,1)

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Energy Properties

Formation Energy/atom

0.11834

eV/atom

Energy/atom

-22.30119

eV/atom

Energy above Hull

1.2026

eV/atom

Uncorrected Energy

-9.3500

eV/atom

Volume/atom

11.93

Å³

c/a Ratio

0.5224

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011280

μB/Å³

Elastic Properties

K_VRH

237.169

GPa

G_VRH

61.097

GPa

Young's Modulus E

168.796

GPa

Poisson Ratio ν

0.381

Pugh Ratio K/G

3.882

Vickers Hardness Est.

1.536

GPa

Ductility

Brittle

Anisotropy

5.486

Lame λ

196.438

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.1323

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.577%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6903

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-112.237

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.318

Family

Interstitial Alloy

Matrix Element

N · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

5.4860

Homogeneous Poisson ν

0.3810

Debye Temperature

370.1

Sound Velocity

2,841.2

m/s

Homogeneity

0.3810

Related Tasks

Related computation task IDs (5)

aaaddnvi aaadmefl aaadwctp aaaeslkf aaafbrlg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979265

Reference Citation

The crystal structure and related material properties of Ta2CN3 were obtained from the Materials Project database (MP-ID: mp-979265, 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_Ta2CN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40840241
_cell_length_b   5.40840241
_cell_length_c   2.82557500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000502
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CN3
_chemical_formula_sum   'Ta2 C1 N3'
_cell_volume   71.57732181
_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  0.33333300  0.66666700  0.50000000  1.0
  Ta  Ta1  1  0.66666700  0.33333300  0.50000000  1.0
  C  C2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.50000000  0.00000000  0.00000000  1.0
  N  N4  1  0.00000000  0.50000000  0.00000000  1.0
  N  N5  1  0.50000000  0.50000000  0.00000000  1.0

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