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TiBO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9716 · Space group: R-3c (#167)

Basic Information

Formula
TiBO3
MP-ID
mp-9716
Elements
3
Sites
10
Density
3.7019
g/cm³
Volume
95.70
ų
Cell a
5.6866
Å
Cell b
5.6866
Å
Cell c
5.6866
Å
α Angle
48.85
°
β Angle
48.85
°
γ Angle
48.85
°
Space Group
R-3c
Point Group
-3m
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
24.88 3.5785 48.5 (1,1,0)
32.47 2.7577 100.0 (2,1,1)
38.28 2.3514 5.4 (1,-1,0)
38.28 2.3514 10.7 (1,0,-1)
42.49 2.1276 23.1 (2,1,0)
42.49 2.1276 11.6 (1,0,2)
46.20 1.9651 14.8 (2,0,0)
46.20 1.9651 7.4 (0,0,2)
51.04 1.7893 12.2 (2,2,0)
53.52 1.7123 26.6 (3,2,1)
53.52 1.7123 13.3 (2,1,3)
53.86 1.7022 19.4 (3,3,2)
60.46 1.5313 1.7 (2,0,-1)
61.50 1.5079 13.9 (2,1,-1)
65.56 1.4239 4.4 (3,0,1)
65.56 1.4239 8.8 (3,1,0)
66.46 1.4067 3.0 (4,3,3)
67.99 1.3788 3.3 (4,2,2)
67.99 1.3788 1.6 (2,2,4)
69.11 1.3591 5.0 (4,3,2)
69.20 1.3576 11.8 (2,-1,-1)
69.20 1.3576 5.9 (1,1,-2)
76.22 1.2491 4.9 (4,4,4)
79.38 1.2072 3.5 (4,4,2)
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Energy Properties

Formation Energy/atom
-3.00050
eV/atom
Energy/atom
-8.88426
eV/atom
Energy above Hull
0.0764
eV/atom
Uncorrected Energy
-8.4721
eV/atom
Volume/atom
9.57
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9983
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.020880
μB/ų

Elastic Properties

KVRH
178.989
GPa
GVRH
64.066
GPa
Young's Modulus E
171.711
GPa
Poisson Ratio ν
0.340
Pugh Ratio K/G
2.794
Vickers Hardness Est.
3.853
GPa
Ductility
Brittle
Anisotropy
1.428
Lame λ
136.278
GPa

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
0.200

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
0.0647
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
40.595%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8237
smaller = more stable mixing
VEC
3.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-108.800
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
0.523
Family
Interstitial Alloy
Matrix Element
O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.4280
Homogeneous Poisson ν
0.3400
Debye Temperature
799.2
K
Sound Velocity
4,671.0
m/s
Homogeneity
0.3400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9716
Reference Citation

The crystal structure and related material properties of TiBO3 were obtained from the Materials Project database (MP-ID: mp-9716, 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_TiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68660170
_cell_length_b   5.68660170
_cell_length_c   5.68660124
_cell_angle_alpha   48.84993591
_cell_angle_beta   48.84993591
_cell_angle_gamma   48.84993889
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBO3
_chemical_formula_sum   'Ti2 B2 O6'
_cell_volume   95.70124590
_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  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.75000000  0.75000000  0.75000000  1.0
  B  B3  1  0.25000000  0.25000000  0.25000000  1.0
  O  O4  1  0.04526800  0.45473200  0.75000000  1.0
  O  O5  1  0.45473200  0.75000000  0.04526800  1.0
  O  O6  1  0.25000000  0.95473200  0.54526800  1.0
  O  O7  1  0.95473200  0.54526800  0.25000000  1.0
  O  O8  1  0.54526800  0.25000000  0.95473200  1.0
  O  O9  1  0.75000000  0.04526800  0.45473200  1.0
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