TiNi

Traditional Materials TRA

MP-ID: mp-1067475 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

TiNi

MP-ID

mp-1067475

Elements

Sites

Density

6.6627

g/cm³

Volume

53.12

Å³

Cell a

3.8220

Cell b

3.8220

Cell c

3.6363

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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 10)

2θ	d (Å)	I	hkl
24.48	3.6363	2.6	(0,0,1)
33.15	2.7025	2.4	(1,1,0)
41.64	2.1691	100.0	(1,1,1)
47.58	1.9110	33.2	(2,0,0)
50.18	1.8181	13.7	(0,0,2)
54.22	1.6916	1.3	(2,0,1)
69.57	1.3513	9.6	(2,2,0)
71.64	1.3172	17.1	(2,0,2)
84.47	1.1469	21.6	(3,1,1)
88.38	1.1059	9.3	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.32411

eV/atom

Energy/atom

-7.16192

eV/atom

Energy above Hull

0.0718

eV/atom

Uncorrected Energy

-7.1619

eV/atom

Volume/atom

13.28

Å³

c/a Ratio

0.9514

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0046

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

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

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.786

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (5)

aaacithg aaaduunq aaaefnnw aaaetrsh aaafoobd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1067475

Reference Citation

The crystal structure and related material properties of TiNi were obtained from the Materials Project database (MP-ID: mp-1067475, 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_TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82194600
_cell_length_b   3.82194600
_cell_length_c   3.63625000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi
_chemical_formula_sum   'Ti2 Ni2'
_cell_volume   53.11569000
_cell_formula_units_Z   2
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  0.48080100  1.0
  Ti  Ti1  1  0.50000000  0.00000000  0.51919900  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0

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