TiBO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Materials Project API

Basic Information

Formula

TiBO3

MP-ID

mp-9716

Elements

Sites

Density

3.7019

g/cm³

Volume

95.70

Å³

Cell a

5.6866

Cell b

5.6866

Cell c

5.6866

α Angle

48.85

β Angle

48.85

γ Angle

48.85

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9983

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020880

μB/Å³

Elastic Properties

K_VRH

178.989

GPa

G_VRH

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.523

Family

Interstitial Alloy

Matrix Element

O · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.4280

Homogeneous Poisson ν

0.3400

Debye Temperature

799.2

Sound Velocity

4,671.0

m/s

Homogeneity

0.3400

Related Tasks

Related computation task IDs (5)

aaadmixm aaadsmrs aaadyeud aaaerbse aaafivty

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

3D Crystal Structure Rendering

Loading 3D structure…

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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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