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V(CrC)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-4253 · Space group: Cmcm (#63)

Basic Information

Formula
V(CrC)2
MP-ID
mp-4253
Elements
3
Sites
10
Density
6.4070
g/cm³
Volume
92.76
ų
Cell a
4.8057
Å
Cell b
4.8057
Å
Cell c
7.1005
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
145.55
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
25.08 3.5502 2.8 (0,0,2)
32.95 2.7185 2.6 (1,0,0)
35.36 2.5387 47.3 (1,0,1)
39.25 2.2951 40.0 (2,-2,0)
41.34 2.1839 13.5 (2,-2,1)
41.85 2.1584 52.8 (1,0,2)
43.00 2.1036 100.0 (1,-1,3)
43.42 2.0841 37.3 (2,-1,0)
45.35 1.9997 48.6 (2,-1,1)
47.15 1.9274 1.9 (2,-2,2)
50.80 1.7973 33.2 (2,-1,2)
51.17 1.7851 19.4 (1,0,3)
51.48 1.7751 2.4 (0,0,4)
55.50 1.6556 1.0 (1,-1,4)
61.50 1.5077 6.0 (3,-2,1)
62.49 1.4863 11.2 (1,0,4)
65.60 1.4230 16.8 (1,1,0)
66.02 1.4150 13.0 (3,-2,2)
66.55 1.4051 10.3 (3,-3,2)
69.26 1.3567 1.1 (1,-1,5)
69.57 1.3514 1.2 (2,-1,4)
73.23 1.2925 14.9 (3,-2,3)
73.73 1.2850 9.1 (3,-3,3)
75.54 1.2587 10.0 (1,0,5)
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Energy Properties

Formation Energy/atom
-0.17820
eV/atom
Energy/atom
-9.54859
eV/atom
Energy above Hull
0.0830
eV/atom
Uncorrected Energy
-9.5486
eV/atom
Volume/atom
9.28
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
292.334
GPa
GVRH
44.953
GPa
Young's Modulus E
128.283
GPa
Poisson Ratio ν
0.427
Pugh Ratio K/G
6.503
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
-21.948
Lame λ
262.365
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.3535
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.949%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4410
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-70.400
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.578
Family
Cr-rich Multi-Component
Matrix Element
Cr · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-21.9480
Homogeneous Poisson ν
0.4270
Debye Temperature
426.3
K
Sound Velocity
3,009.4
m/s
Homogeneity
0.4270

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-4253
Reference Citation

The crystal structure and related material properties of V(CrC)2 were obtained from the Materials Project database (MP-ID: mp-4253, 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_V(CrC)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80571871
_cell_length_b   4.80571871
_cell_length_c   7.10046400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.55124043
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V(CrC)2
_chemical_formula_sum   'V2 Cr4 C4'
_cell_volume   92.76107859
_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  0.59586800  0.40413200  0.75000000  1.0
  V  V1  1  0.40413200  0.59586800  0.25000000  1.0
  Cr  Cr2  1  0.85925300  0.14074700  0.57172700  1.0
  Cr  Cr3  1  0.14074700  0.85925300  0.42827300  1.0
  Cr  Cr4  1  0.14074700  0.85925300  0.07172700  1.0
  Cr  Cr5  1  0.85925300  0.14074700  0.92827300  1.0
  C  C6  1  0.74950800  0.25049200  0.25000000  1.0
  C  C7  1  0.25049200  0.74950800  0.75000000  1.0
  C  C8  1  0.50000000  0.50000000  0.50000000  1.0
  C  C9  1  0.50000000  0.50000000  0.00000000  1.0
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