Ti2B

Traditional Materials TRA

MP-ID: mp-1025149 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Ti2B

MP-ID

mp-1025149

Elements

Sites

Density

4.6670

g/cm³

Volume

75.82

Å³

Cell a

4.6493

Cell b

4.6493

Cell c

4.6493

α Angle

105.04

β Angle

105.04

γ Angle

118.75

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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 18)

2θ	d (Å)	I	hkl
22.22	4.0009	6.2	(1,-1,0)
31.63	2.8291	13.5	(1,-1,1)
37.99	2.3683	22.2	(1,1,-1)
40.41	2.2319	100.0	(2,-1,-1)
44.45	2.0380	7.5	(1,1,-2)
45.33	2.0005	2.8	(2,-2,0)
50.24	1.8160	13.3	(2,0,-2)
51.04	1.7893	14.3	(2,-2,1)
65.37	1.4276	7.0	(3,-1,-2)
66.05	1.4145	2.0	(2,-2,2)
70.27	1.3395	16.5	(2,1,-3)
70.63	1.3336	6.0	(3,-3,0)
71.59	1.3181	14.0	(3,-2,-2)
75.08	1.2652	1.3	(3,-3,1)
78.81	1.2144	4.0	(3,-1,-3)
81.24	1.1841	2.7	(2,2,-2)
83.12	1.1621	10.2	(4,-2,-1)
89.78	1.0923	1.1	(3,1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.42471

eV/atom

Energy/atom

-11.49866

eV/atom

Energy above Hull

0.1603

eV/atom

Uncorrected Energy

-7.8845

eV/atom

Volume/atom

12.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0057

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.333

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.806

Family

Ti-based Alloy

Matrix Element

Ti · 0.667

Related Tasks

Related computation task IDs (5)

aaadbgbp aaadoovl aaadtrdo aaaeqmmb aaafbhzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025149

Reference Citation

The crystal structure and related material properties of Ti2B were obtained from the Materials Project database (MP-ID: mp-1025149, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ti2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64929478
_cell_length_b   4.64929478
_cell_length_c   4.64929478
_cell_angle_alpha   105.03859052
_cell_angle_beta   105.03859052
_cell_angle_gamma   118.75471167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2B
_chemical_formula_sum   'Ti4 B2'
_cell_volume   75.81888053
_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  0.66440000  0.16440000  0.82880000  1.0
  Ti  Ti1  1  0.33560000  0.83560000  0.17120000  1.0
  Ti  Ti2  1  0.83560000  0.66440000  0.50000000  1.0
  Ti  Ti3  1  0.16440000  0.33560000  0.50000000  1.0
  B  B4  1  0.75000000  0.75000000  0.00000000  1.0
  B  B5  1  0.25000000  0.25000000  0.00000000  1.0

Get direct link