Ti3Nb

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-981232 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ti3Nb

MP-ID

mp-981232

Elements

Sites

Density

5.5896

g/cm³

Volume

70.26

Å³

Cell a

5.2911

Cell b

5.2911

Cell c

5.2911

α Angle

136.10

β Angle

136.10

γ Angle

63.82

Space Group

I4/mmm

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 19)

2θ	d (Å)	I	hkl
19.77	4.4915	5.4	(1,1,-1)
24.59	3.6198	12.8	(1,0,-1)
32.00	2.7967	3.3	(1,-1,0)
37.68	2.3873	4.2	(2,1,-2)
37.90	2.3741	100.0	(2,0,-1)
40.15	2.2458	21.1	(2,2,-2)
45.89	1.9776	28.0	(1,-1,1)
50.42	1.8099	1.9	(2,0,-2)
52.24	1.7511	1.7	(3,1,-2)
52.75	1.7355	3.4	(2,-1,-1)
56.24	1.6358	1.4	(3,2,-3)
60.82	1.5229	2.2	(3,0,-2)
62.59	1.4842	20.7	(3,1,-3)
66.91	1.3984	8.4	(2,-2,0)
71.47	1.3199	13.6	(3,3,-4)
75.41	1.2604	1.2	(4,1,-3)
79.56	1.2049	19.8	(3,-1,-2)
81.00	1.1871	9.4	(4,0,-2)
86.72	1.1229	2.0	(4,4,-4)

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Energy Properties

Formation Energy/atom

0.08194

eV/atom

Energy/atom

-15.80490

eV/atom

Energy above Hull

0.0819

eV/atom

Uncorrected Energy

-8.3650

eV/atom

Volume/atom

17.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0270

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000380

μB/Å³

Elastic Properties

K_VRH

122.685

GPa

G_VRH

24.306

GPa

Young's Modulus E

68.401

GPa

Poisson Ratio ν

0.407

Pugh Ratio K/G

5.048

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

3.572

Lame λ

106.481

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.877

Family

Ti-based Alloy

Matrix Element

Ti · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.5720

Homogeneous Poisson ν

0.4070

Debye Temperature

270.5

Sound Velocity

2,362.9

m/s

Homogeneity

0.4070

Related Tasks

Related computation task IDs (5)

aaadnywc aaadwkxp aaadykgh aaaetffx aaafjbte

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981232

Reference Citation

The crystal structure and related material properties of Ti3Nb were obtained from the Materials Project database (MP-ID: mp-981232, 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…

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Raw CIF Data

# generated using pymatgen
data_Ti3Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29105416
_cell_length_b   5.29105416
_cell_length_c   5.29105416
_cell_angle_alpha   136.10492502
_cell_angle_beta   136.10492502
_cell_angle_gamma   63.81816117
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Nb
_chemical_formula_sum   'Ti3 Nb1'
_cell_volume   70.26138804
_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  0.25000000  0.50000000  1.0
  Ti  Ti1  1  0.25000000  0.75000000  0.50000000  1.0
  Ti  Ti2  1  0.50000000  0.50000000  0.00000000  1.0
  Nb  Nb3  1  0.00000000  0.00000000  0.00000000  1.0

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