Ti3Ni

Traditional Materials TRA

MP-ID: mp-981209 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Ti3Ni

MP-ID

mp-981209

Elements

Sites

Density

5.5124

g/cm³

Volume

60.94

Å³

Cell a

3.9352

Cell b

3.9352

Cell c

3.9352

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 8)

2θ	d (Å)	I	hkl
22.60	3.9352	2.2	(1,0,0)
32.17	2.7826	2.0	(1,1,0)
39.67	2.2720	100.0	(1,1,1)
46.13	1.9676	47.0	(2,0,0)
51.96	1.7599	1.1	(2,1,0)
67.30	1.3913	27.2	(2,2,0)
81.04	1.1865	30.8	(3,1,1)
85.47	1.1360	8.9	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.07896

eV/atom

Energy/atom

-7.44561

eV/atom

Energy above Hull

0.1290

eV/atom

Uncorrected Energy

-7.4456

eV/atom

Volume/atom

15.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0654

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001070

μB/Å³

Elastic Properties

K_VRH

117.970

GPa

G_VRH

-1.160

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-101.698

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-7.426

Lame λ

118.743

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

0.845

Family

Ti-based Alloy

Matrix Element

Ti · 0.750

Related Tasks

Related computation task IDs (5)

aaadobtv aaadwoxw aaadxnsy aaaetgen aaafcwwr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981209

Reference Citation

The crystal structure and related material properties of Ti3Ni were obtained from the Materials Project database (MP-ID: mp-981209, 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_Ti3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93517500
_cell_length_b   3.93517500
_cell_length_c   3.93517500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Ni
_chemical_formula_sum   'Ti3 Ni1'
_cell_volume   60.93855495
_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  0.50000000  0.50000000  1.0
  Ti  Ti1  1  0.50000000  0.00000000  0.50000000  1.0
  Ti  Ti2  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0

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