TiB
Traditional Materials TRAMP-ID: mp-10143 · Space group: F-43m (#216)
Basic Information
Formula
TiB
MP-ID
mp-10143
Elements
2
Sites
2
Density
3.1895
g/cm³
Volume
30.55
ų
Cell a
3.5089
Å
Cell b
3.5089
Å
Cell c
3.5089
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.22 | 2.8650 | 100.0 | (1,1,1) |
| 36.20 | 2.4812 | 32.9 | (1,1,0) |
| 52.13 | 1.7545 | 39.9 | (2,1,1) |
| 62.03 | 1.4962 | 34.5 | (2,2,1) |
| 65.12 | 1.4325 | 6.9 | (2,2,2) |
| 76.84 | 1.2406 | 5.7 | (2,2,0) |
| 85.25 | 1.1384 | 13.1 | (3,2,2) |
| 88.02 | 1.1096 | 8.3 | (3,2,1) |
Energy Properties
Formation Energy/atom
0.67527
eV/atom
Energy/atom
-9.46679
eV/atom
Energy above Hull
1.5528
eV/atom
Uncorrected Energy
-6.5667
eV/atom
Volume/atom
15.27
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0072
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000240
μB/ų
Elastic Properties
KVRH
102.537
GPa
GVRH
1.609
GPa
Young's Modulus E
4.802
GPa
Poisson Ratio ν
0.492
Pugh Ratio K/G
63.727
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-7.775
Lame λ
101.464
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Ti-based Alloy
Matrix Element
Ti · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10143
Reference Citation
The crystal structure and related material properties of TiB were obtained from the Materials Project database (MP-ID: mp-10143, 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_TiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.50892124
_cell_length_b 3.50892124
_cell_length_c 3.50892124
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiB
_chemical_formula_sum 'Ti1 B1'
_cell_volume 30.54962343
_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 0.75000000 0.75000000 0.75000000 1.0
B B1 1 0.00000000 0.00000000 0.00000000 1.0
