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TiVO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-755657 · Space group: R-3 (#148)

Basic Information

Formula
TiVO3
MP-ID
mp-755657
Elements
3
Sites
10
Density
4.6586
g/cm³
Volume
104.66
ų
Cell a
5.4857
Å
Cell b
5.4864
Å
Cell c
5.4861
Å
α Angle
55.54
°
β Angle
55.54
°
γ Angle
55.54
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
23.84 3.7320 52.8 (1,1,0)
23.84 3.7318 52.7 (0,1,1)
23.84 3.7317 52.7 (1,0,1)
32.80 2.7304 100.0 (1,2,1)
32.80 2.7303 100.0 (1,1,2)
32.80 2.7301 100.0 (2,1,1)
35.11 2.5562 80.2 (0,1,-1)
35.11 2.5559 80.2 (1,0,-1)
35.11 2.5559 80.2 (1,-1,0)
38.28 2.3512 1.2 (1,2,2)
38.28 2.3511 1.2 (2,2,1)
38.28 2.3510 1.2 (2,1,2)
38.95 2.3123 9.7 (2,2,2)
40.31 2.2372 12.3 (1,2,0)
40.32 2.2371 21.0 (1,0,2)
40.32 2.2371 21.0 (0,2,1)
40.32 2.2371 12.3 (0,1,2)
40.32 2.2369 21.0 (2,1,0)
40.32 2.2368 12.4 (2,0,1)
42.88 2.1089 4.0 (0,2,0)
42.88 2.1089 4.0 (0,0,2)
42.89 2.1086 4.0 (2,0,0)
48.81 1.8660 39.8 (2,2,0)
48.81 1.8659 39.8 (0,2,2)
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Energy Properties

Formation Energy/atom
-3.00021
eV/atom
Energy/atom
-9.36486
eV/atom
Energy above Hull
0.0294
eV/atom
Uncorrected Energy
-11.9176
eV/atom
Volume/atom
10.47
ų
c/a Ratio
1.0001

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0017
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.057350
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
0.0704
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.005%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9092
smaller = more stable mixing
VEC
4.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-96.320
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.555
Family
O-rich Multi-Component
Matrix Element
O · 0.600

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755657
Reference Citation

The crystal structure and related material properties of TiVO3 were obtained from the Materials Project database (MP-ID: mp-755657, 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_TiVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48569476
_cell_length_b   5.48635649
_cell_length_c   5.48613824
_cell_angle_alpha   55.53961709
_cell_angle_beta   55.53771498
_cell_angle_gamma   55.53513502
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiVO3
_chemical_formula_sum   'Ti2 V2 O6'
_cell_volume   104.65784906
_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
  Ti  Ti0  1  0.14712769  0.14713453  0.14713304  1.0
  Ti  Ti1  1  0.85287669  0.85286810  0.85287092  1.0
  V  V2  1  0.34734012  0.34728015  0.34736802  1.0
  V  V3  1  0.65266232  0.65272507  0.65263290  1.0
  O  O4  1  0.05423217  0.76600132  0.43686973  1.0
  O  O5  1  0.43680071  0.05423849  0.76606118  1.0
  O  O6  1  0.76603030  0.43685246  0.05418989  1.0
  O  O7  1  0.23387266  0.56310931  0.94593888  1.0
  O  O8  1  0.56316092  0.94589153  0.23384043  1.0
  O  O9  1  0.94589643  0.23390004  0.56309401  1.0
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