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Nb2V3Cr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3327132 · Space group: R-3m (#166)

Basic Information

Formula
Nb2V3Cr
MP-ID
mp-3327132
Elements
3
Sites
6
Density
7.2800
g/cm³
Volume
89.10
ų
Cell a
4.9718
Å
Cell b
5.0562
Å
Cell c
5.0562
Å
α Angle
60.00
°
β Angle
59.44
°
γ Angle
59.44
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
Yes
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
21.59 4.1164 6.8 (1,1,1)
22.09 4.0245 3.4 (1,0,0)
35.51 2.5281 82.3 (1,2,1)
36.14 2.4852 48.3 (2,1,1)
36.14 2.4852 24.2 (1,-1,0)
41.94 2.1543 47.8 (1,2,0)
41.94 2.1543 23.9 (1,0,2)
42.21 2.1408 50.0 (2,2,1)
42.21 2.1408 100.0 (2,1,2)
42.76 2.1145 71.7 (2,1,0)
43.99 2.0582 15.7 (2,2,2)
43.99 2.0582 31.4 (0,2,0)
45.05 2.0123 14.7 (2,0,0)
56.09 1.6397 1.2 (2,3,2)
63.76 1.4596 4.7 (1,3,0)
63.76 1.4596 9.5 (2,3,3)
64.18 1.4512 4.4 (3,3,2)
64.18 1.4512 8.7 (3,2,3)
64.18 1.4512 13.1 (0,3,1)
65.41 1.4268 13.1 (3,1,0)
68.37 1.3721 5.5 (2,3,0)
68.37 1.3721 16.4 (3,3,3)
68.37 1.3721 10.9 (0,0,3)
68.77 1.3652 10.7 (3,3,1)
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Energy Properties

Formation Energy/atom
-0.04773
eV/atom
Energy/atom
-17.84944
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.8494
eV/atom
Volume/atom
14.85
ų
c/a Ratio
1.0170

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0032
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų

Elastic Properties

Elastic data not available

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
0.000

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
6.9028
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.896%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0206
smaller = more stable mixing
VEC
5.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.889
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
1
Phase Tendency
SS

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.728
Family
V-rich Multi-Component
Matrix Element
V · 0.500

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3327132
Reference Citation

The crystal structure and related material properties of Nb2V3Cr were obtained from the Materials Project database (MP-ID: mp-3327132, 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_Nb2V3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97176961
_cell_length_b   5.05615421
_cell_length_c   5.05615345
_cell_angle_alpha   59.99999852
_cell_angle_beta   59.43693802
_cell_angle_gamma   59.43692912
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2V3Cr
_chemical_formula_sum   'Nb2 V3 Cr1'
_cell_volume   89.10200322
_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
  Nb  Nb0  1  0.24966575  0.25011142  0.25011142  1.0
  Nb  Nb1  1  0.00033425  0.99988858  0.99988858  1.0
  V  V2  1  0.62500000  0.62500000  0.12500000  1.0
  V  V3  1  0.62500000  0.12500000  0.62500000  1.0
  V  V4  1  0.62500000  0.62500000  0.62500000  1.0
  Cr  Cr5  1  0.12500000  0.62500000  0.62500000  1.0
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