TiNi

Traditional Materials TRA

MP-ID: mp-1067248 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TiNi

MP-ID

mp-1067248

Elements

Sites

Density

6.5416

g/cm³

Volume

54.10

Å³

Cell a

2.8987

Cell b

3.9870

Cell c

4.8951

α Angle

90.00

β Angle

107.01

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
18.96	4.6809	29.2	(0,0,1)
29.43	3.0352	5.3	(0,1,1)
32.30	2.7719	12.4	(1,0,0)
32.37	2.7661	12.5	(1,0,-1)
38.46	2.3405	67.2	(0,0,2)
39.60	2.2759	97.9	(1,1,0)
39.66	2.2727	100.0	(1,1,-1)
42.49	2.1278	12.9	(1,0,1)
42.65	2.1199	12.5	(1,0,-2)
44.91	2.0184	77.1	(0,1,2)
45.50	1.9935	83.4	(0,2,0)
48.50	1.8772	80.9	(1,1,1)
48.64	1.8718	79.1	(1,1,-2)
49.71	1.8341	4.5	(0,2,1)
56.89	1.6184	4.8	(1,2,0)
56.94	1.6173	4.9	(1,2,-1)
58.59	1.5755	6.6	(1,0,2)
58.81	1.5702	6.8	(1,0,-3)
59.22	1.5603	3.9	(0,0,3)
61.06	1.5176	30.8	(0,2,2)
63.49	1.4652	1.1	(1,1,2)
63.70	1.4609	1.2	(1,1,-3)
64.00	1.4548	6.7	(1,2,1)
64.09	1.4530	4.4	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.39385

eV/atom

Energy/atom

-7.23166

eV/atom

Energy above Hull

0.0020

eV/atom

Uncorrected Energy

-12.8531

eV/atom

Volume/atom

13.52

Å³

c/a Ratio

1.6887

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

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

0.833

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (5)

aaacisyu aaadwkuf aaaegybo aaaettzd aaafiuiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1067248

Reference Citation

The crystal structure and related material properties of TiNi were obtained from the Materials Project database (MP-ID: mp-1067248, 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   2.89871771
_cell_length_b   3.98704034
_cell_length_c   4.89508157
_cell_angle_alpha   90.00000000
_cell_angle_beta   107.01033474
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi
_chemical_formula_sum   'Ti2 Ni2'
_cell_volume   54.09895115
_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  0.35861578  0.25000000  0.71523373  1.0
  Ti  Ti1  1  0.64138422  0.75000000  0.28476627  1.0
  Ni  Ni2  1  0.08463766  0.25000000  0.17072496  1.0
  Ni  Ni3  1  0.91536234  0.75000000  0.82927504  1.0

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