Navigation

HEAS Data Platform · Materials Science Database

Ti3B4

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025170 · Space group: Immm (#71)

Basic Information

Formula
Ti3B4
MP-ID
mp-1025170
Elements
2
Sites
7
Density
4.5692
g/cm³
Volume
67.90
ų
Cell a
3.0353
Å
Cell b
3.2598
Å
Cell c
7.2150
Å
α Angle
103.06
°
β Angle
102.14
°
γ Angle
90.00
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.90 6.8627 1.1 (0,0,1)
25.97 3.4313 3.9 (0,0,2)
28.14 3.1716 35.6 (0,1,0)
33.76 2.6549 3.9 (0,1,1)
33.76 2.6549 3.9 (0,1,-2)
35.49 2.5293 79.6 (1,0,-2)
39.39 2.2876 26.1 (0,0,3)
40.61 2.2214 8.6 (1,1,-1)
42.79 2.1135 100.0 (1,-1,1)
43.08 2.0997 68.5 (0,1,2)
44.50 2.0360 4.4 (1,0,-3)
48.84 1.8648 18.4 (1,-1,2)
53.40 1.7157 1.8 (0,0,4)
55.82 1.6470 14.0 (1,0,-4)
56.46 1.6299 19.1 (0,2,-1)
57.86 1.5937 3.7 (1,-1,3)
61.06 1.5177 14.7 (2,0,-1)
68.34 1.3725 2.8 (0,0,5)
68.48 1.3701 5.0 (1,-2,-1)
68.48 1.3701 15.0 (1,2,0)
68.55 1.3690 5.3 (2,1,-1)
68.91 1.3627 8.5 (1,0,-5)
69.19 1.3578 17.4 (1,-1,4)
71.01 1.3274 3.9 (0,2,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.97718
eV/atom
Energy/atom
-10.71985
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.7198
eV/atom
Volume/atom
9.70
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
224.584
GPa
GVRH
217.798
GPa
Young's Modulus E
493.775
GPa
Poisson Ratio ν
0.134
Pugh Ratio K/G
1.031
Vickers Hardness Est.
41.999
GPa
Ductility
Ductile
Anisotropy
0.104
Lame λ
79.385
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.571

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.653
Family
Binary Alloy
Matrix Element
B · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1040
Homogeneous Poisson ν
0.1340
Debye Temperature
1,056.6
K
Sound Velocity
7,570.9
m/s
Homogeneity
0.1340

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025170
Reference Citation

The crystal structure and related material properties of Ti3B4 were obtained from the Materials Project database (MP-ID: mp-1025170, 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_Ti3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03529135
_cell_length_b   3.25982346
_cell_length_c   7.21497063
_cell_angle_alpha   103.05620937
_cell_angle_beta   102.14267796
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3B4
_chemical_formula_sum   'Ti3 B4'
_cell_volume   67.90256865
_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  0.68540214  0.18540214  0.37080529  1.0
  Ti  Ti1  1  0.31459786  0.81459786  0.62919471  1.0
  Ti  Ti2  1  0.00000000  0.00000000  0.00000000  1.0
  B  B3  1  0.86821701  0.36821701  0.73643402  1.0
  B  B4  1  0.13178299  0.63178299  0.26356598  1.0
  B  B5  1  0.43567450  0.43567450  0.87135000  1.0
  B  B6  1  0.56432550  0.56432550  0.12865000  1.0
Get direct link