Navigation

HEAS Data Platform · Materials Science Database

TiB

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7857 · Space group: Pnma (#62)

Basic Information

Formula
TiB
MP-ID
mp-7857
Elements
2
Sites
8
Density
4.5900
g/cm³
Volume
84.91
ų
Cell a
3.0503
Å
Cell b
4.5589
Å
Cell c
6.1064
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
24.37 3.6531 12.2 (0,1,1)
29.25 3.0532 28.0 (0,0,2)
35.38 2.5368 43.6 (0,1,2)
35.41 2.5351 58.7 (1,1,0)
38.45 2.3414 100.0 (1,1,1)
41.86 2.1579 71.9 (1,0,2)
42.32 2.1355 82.7 (0,2,1)
46.56 1.9504 37.0 (1,1,2)
49.01 1.8586 39.4 (0,1,3)
52.29 1.7494 32.8 (1,2,1)
58.12 1.5872 3.0 (1,1,3)
60.73 1.5251 19.5 (2,0,0)
63.04 1.4747 1.6 (0,3,1)
64.36 1.4476 13.1 (0,1,4)
66.43 1.4074 1.7 (2,1,1)
68.76 1.3652 14.7 (1,0,4)
68.81 1.3644 4.4 (2,0,2)
69.04 1.3604 5.5 (0,3,2)
69.05 1.3602 7.0 (1,3,0)
69.11 1.3592 28.5 (1,2,3)
71.00 1.3276 12.4 (1,3,1)
72.24 1.3078 1.9 (1,1,4)
72.29 1.3071 8.9 (2,1,2)
76.70 1.2425 9.8 (1,3,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.87751
eV/atom
Energy/atom
-11.01957
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.0196
eV/atom
Volume/atom
10.61
ų
c/a Ratio
-

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
207.405
GPa
GVRH
190.624
GPa
Young's Modulus E
437.759
GPa
Poisson Ratio ν
0.148
Pugh Ratio K/G
1.088
Vickers Hardness Est.
36.090
GPa
Ductility
Ductile
Anisotropy
0.099
Lame λ
80.322
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
0.834
Family
Ti-based Alloy
Matrix Element
Ti · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0990
Homogeneous Poisson ν
0.1480
Debye Temperature
958.4
K
Sound Velocity
7,076.9
m/s
Homogeneity
0.1480

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7857
Reference Citation

The crystal structure and related material properties of TiB were obtained from the Materials Project database (MP-ID: mp-7857, 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_TiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05025322
_cell_length_b   4.55886905
_cell_length_c   6.10636486
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB
_chemical_formula_sum   'Ti4 B4'
_cell_volume   84.91330836
_cell_formula_units_Z   4
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  0.25000000  0.37778451  0.67751137  1.0
  Ti  Ti1  1  0.75000000  0.62221549  0.32248863  1.0
  Ti  Ti2  1  0.75000000  0.87778451  0.82248863  1.0
  Ti  Ti3  1  0.25000000  0.12221549  0.17751137  1.0
  B  B4  1  0.25000000  0.90041404  0.53001188  1.0
  B  B5  1  0.75000000  0.09958596  0.46998812  1.0
  B  B6  1  0.75000000  0.40041404  0.96998812  1.0
  B  B7  1  0.25000000  0.59958596  0.03001188  1.0
Get direct link