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Ta2CN3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Basic Information

Formula
Ta2CN3
MP-ID
mp-979265
Elements
3
Sites
6
Density
9.6492
g/cm³
Volume
71.58
ų
Cell a
5.4084
Å
Cell b
5.4084
Å
Cell c
2.8256
Å
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
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
0.5224

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.8072
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.011280
μB/ų

Elastic Properties

KVRH
237.169
GPa
GVRH
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
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.318
Family
Interstitial Alloy
Matrix Element
N · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.4860
Homogeneous Poisson ν
0.3810
Debye Temperature
370.1
K
Sound Velocity
2,841.2
m/s
Homogeneity
0.3810

Related Tasks

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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