Basic Information
Formula
TiB2
MP-ID
mp-1145
Elements
2
Sites
3
Density
4.5069
g/cm³
Volume
25.60
ų
Cell a
3.0259
Å
Cell b
3.0259
Å
Cell c
3.2288
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.63 | 3.2288 | 29.9 | (0,0,0,1) |
| 34.22 | 2.6205 | 28.6 | (0,1,-1,0) |
| 34.22 | 2.6205 | 57.2 | (1,0,-1,0) |
| 44.53 | 2.0347 | 50.0 | (0,1,-1,1) |
| 44.53 | 2.0347 | 100.0 | (1,0,-1,1) |
| 57.05 | 1.6144 | 14.0 | (0,0,0,2) |
| 61.27 | 1.5130 | 22.0 | (1,1,-2,0) |
| 61.27 | 1.5130 | 11.0 | (2,-1,-1,0) |
| 68.23 | 1.3745 | 6.6 | (0,1,-1,2) |
| 68.23 | 1.3745 | 13.3 | (1,0,-1,2) |
| 68.49 | 1.3700 | 8.9 | (1,1,-2,1) |
| 68.49 | 1.3700 | 4.4 | (2,-1,-1,1) |
| 72.08 | 1.3103 | 2.8 | (0,2,-2,0) |
| 72.08 | 1.3103 | 5.5 | (2,0,-2,0) |
| 78.84 | 1.2141 | 7.8 | (0,2,-2,1) |
| 78.84 | 1.2141 | 15.7 | (2,0,-2,1) |
| 88.59 | 1.1039 | 15.2 | (1,1,-2,2) |
| 88.59 | 1.1039 | 7.6 | (2,-1,-1,2) |
Energy Properties
Formation Energy/atom
-1.09957
eV/atom
Energy/atom
-10.30972
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.3097
eV/atom
Volume/atom
8.53
ų
c/a Ratio
1.0670
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
254.220
GPa
GVRH
257.473
GPa
Young's Modulus E
577.467
GPa
Poisson Ratio ν
0.121
Pugh Ratio K/G
0.987
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.144
Lame λ
82.571
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
B · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1145
Reference Citation
The crystal structure and related material properties of TiB2 were obtained from the Materials Project database (MP-ID: mp-1145, 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
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Raw CIF Data
# generated using pymatgen
data_TiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02592696
_cell_length_b 3.02592766
_cell_length_c 3.22876771
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999231
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiB2
_chemical_formula_sum 'Ti1 B2'
_cell_volume 25.60262229
_cell_formula_units_Z 1
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 -0.00000000 -0.00000000 0.00000000 1.0
B B1 1 0.33333300 0.66666700 0.50000000 1.0
B B2 1 0.66666700 0.33333300 0.50000000 1.0
