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VCrO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1101715 · Space group: P-1 (#2)

Basic Information

Formula
VCrO3
MP-ID
mp-1101715
Elements
3
Sites
20
Density
5.0386
g/cm³
Volume
198.97
ų
Cell a
5.0158
Å
Cell b
5.4019
Å
Cell c
8.9235
Å
α Angle
85.22
°
β Angle
73.51
°
γ Angle
117.51
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
24.23 3.6737 58.1 (1,0,2)
24.25 3.6699 54.5 (0,1,-1)
24.31 3.6613 55.8 (1,-1,-1)
33.27 2.6927 100.0 (1,1,1)
33.33 2.6881 98.9 (0,1,3)
33.35 2.6868 99.8 (1,-2,0)
35.78 2.5097 84.3 (1,-1,3)
35.80 2.5079 84.4 (2,-1,1)
35.82 2.5066 84.7 (1,0,-2)
39.48 2.2828 13.0 (0,2,2)
41.01 2.2011 14.4 (2,0,2)
41.02 2.2001 14.1 (1,0,4)
41.04 2.1994 14.9 (1,1,-1)
41.05 2.1985 13.9 (1,-2,2)
41.12 2.1952 14.3 (2,-2,0)
41.12 2.1950 14.8 (1,-1,-3)
43.71 2.0711 4.1 (2,0,0)
43.73 2.0701 3.9 (2,-2,2)
43.73 2.0700 4.6 (0,0,4)
49.63 1.8369 39.9 (2,0,4)
49.69 1.8350 40.4 (0,2,-2)
49.81 1.8307 39.2 (2,-2,-2)
54.25 1.6908 40.3 (2,1,3)
54.29 1.6897 39.5 (1,2,0)
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Energy Properties

Formation Energy/atom
-2.44087
eV/atom
Energy/atom
-9.15703
eV/atom
Energy above Hull
0.0097
eV/atom
Uncorrected Energy
-11.9301
eV/atom
Volume/atom
9.95
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
20.0000
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.100520
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
22.3556
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.406%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8794
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.320
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.568
Family
O-rich Multi-Component
Matrix Element
O · 0.600

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1101715
Reference Citation

The crystal structure and related material properties of VCrO3 were obtained from the Materials Project database (MP-ID: mp-1101715, 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_VCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01581782
_cell_length_b   5.40185269
_cell_length_c   8.92349397
_cell_angle_alpha   85.22156065
_cell_angle_beta   73.50997017
_cell_angle_gamma   117.51382704
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCrO3
_chemical_formula_sum   'V4 Cr4 O12'
_cell_volume   198.97063809
_cell_formula_units_Z   4
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  0.14736483  0.86940665  0.57933350  1.0
  V  V1  1  0.34813806  0.87640817  0.17726697  1.0
  V  V2  1  0.65184715  0.62366264  0.32274485  1.0
  V  V3  1  0.85262184  0.63054261  0.92063565  1.0
  Cr  Cr4  1  0.15187360  0.38035104  0.07343484  1.0
  Cr  Cr5  1  0.35083467  0.37179304  0.67296420  1.0
  Cr  Cr6  1  0.64920998  0.12818605  0.82701243  1.0
  Cr  Cr7  1  0.84819248  0.11975675  0.42654887  1.0
  O  O8  1  0.05529058  0.52244956  0.72153312  1.0
  O  O9  1  0.05765674  0.03298048  0.22181727  1.0
  O  O10  1  0.44625409  0.87644722  0.37717271  1.0
  O  O11  1  0.55381496  0.62363433  0.12283466  1.0
  O  O12  1  0.25133025  0.77880864  0.97250939  1.0
  O  O13  1  0.24941661  0.27611318  0.47279111  1.0
  O  O14  1  0.74860253  0.72113584  0.52747109  1.0
  O  O15  1  0.75047360  0.22381563  0.02724225  1.0
  O  O16  1  0.44463090  0.37500325  0.87335911  1.0
  O  O17  1  0.55534864  0.12490262  0.62671154  1.0
  O  O18  1  0.94458637  0.97737566  0.77839821  1.0
  O  O19  1  0.94250812  0.46722663  0.27821523  1.0
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