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V2CN

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-676416 · Space group: I4_1/amd (#141)

Basic Information

Formula
V2CN
MP-ID
mp-676416
Elements
3
Sites
8
Density
5.9514
g/cm³
Volume
71.37
ų
Cell a
5.0921
Å
Cell b
5.0921
Å
Cell c
5.0921
Å
α Angle
132.05
°
β Angle
132.05
°
γ Angle
70.15
°
Space Group
I4_1/amd
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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 10)
2θd (Å)Ihkl
37.56 2.3949 100.0 (2,0,-1)
39.05 2.3067 2.3 (2,1,-2)
43.43 2.0837 40.3 (2,2,-2)
43.75 2.0692 81.0 (1,-1,1)
60.07 1.5403 1.1 (3,0,-2)
63.35 1.4682 44.4 (3,1,-3)
63.59 1.4632 22.6 (2,-2,0)
75.81 1.2549 10.8 (3,3,-4)
76.26 1.2486 23.2 (3,-1,-2)
80.15 1.1974 20.9 (4,0,-2)
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Energy Properties

Formation Energy/atom
-0.84280
eV/atom
Energy/atom
-12.65658
eV/atom
Energy above Hull
0.1247
eV/atom
Uncorrected Energy
-9.6382
eV/atom
Volume/atom
8.92
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0244
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000340
μB/ų

Elastic Properties

KVRH
304.511
GPa
GVRH
200.726
GPa
Young's Modulus E
493.700
GPa
Poisson Ratio ν
0.230
Pugh Ratio K/G
1.517
Vickers Hardness Est.
24.308
GPa
Ductility
Ductile
Anisotropy
0.134
Lame λ
170.694
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
V · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500

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
0.1624
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.627%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6077
smaller = more stable mixing
VEC
4.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-109.845
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.636
Family
Interstitial Alloy
Matrix Element
V · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1340
Homogeneous Poisson ν
0.2300
Debye Temperature
923.1
K
Sound Velocity
6,432.5
m/s
Homogeneity
0.2300

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676416
Reference Citation

The crystal structure and related material properties of V2CN were obtained from the Materials Project database (MP-ID: mp-676416, 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_V2CN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09214335
_cell_length_b   5.09214335
_cell_length_c   5.09214335
_cell_angle_alpha   132.04786519
_cell_angle_beta   132.04786519
_cell_angle_gamma   70.15343953
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2CN
_chemical_formula_sum   'V4 C2 N2'
_cell_volume   71.37232724
_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
  V  V0  1  0.75763600  0.75763600  0.00000000  1.0
  V  V1  1  0.24236400  0.24236400  0.00000000  1.0
  V  V2  1  0.99236400  0.49236400  0.50000000  1.0
  V  V3  1  0.50763600  0.00763600  0.50000000  1.0
  C  C4  1  0.00000000  0.00000000  0.00000000  1.0
  C  C5  1  0.75000000  0.25000000  0.50000000  1.0
  N  N6  1  0.50000000  0.50000000  0.00000000  1.0
  N  N7  1  0.25000000  0.75000000  0.50000000  1.0
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