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TiNi

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-597 · Space group: P31m (#157)

Basic Information

Formula
TiNi
MP-ID
mp-597
Elements
2
Sites
18
Density
6.4880
g/cm³
Volume
245.46
ų
Cell a
7.2465
Å
Cell b
7.2465
Å
Cell c
5.3974
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P31m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.42 5.3974 1.4 (0,0,0,1)
21.72 4.0921 4.0 (1,0,-1,1)
29.70 3.0083 5.0 (2,-1,-1,1)
36.23 2.4792 4.7 (1,0,-1,2)
37.93 2.3720 4.9 (3,-1,-2,0)
41.73 2.1643 94.0 (2,-1,-1,2)
43.25 2.0919 100.0 (3,0,-3,0)
44.27 2.0461 13.0 (2,0,-2,2)
51.28 1.7816 8.6 (3,-1,-2,2)
52.58 1.7406 1.8 (4,-1,-3,0)
55.47 1.6566 1.4 (4,-1,-3,1)
57.16 1.6114 2.7 (2,-1,-1,3)
61.66 1.5042 24.6 (4,-2,-2,2)
69.69 1.3494 2.9 (0,0,0,4)
71.52 1.3192 1.8 (1,0,-1,4)
74.73 1.2703 2.5 (3,2,-5,2)
74.73 1.2703 5.0 (5,-2,-3,2)
75.13 1.2645 5.5 (2,-1,-1,4)
78.29 1.2212 14.1 (5,-1,-4,2)
78.29 1.2212 7.1 (5,-4,-1,2)
79.33 1.2078 12.5 (6,-3,-3,0)
81.09 1.1860 1.7 (6,-2,-4,0)
82.19 1.1729 2.4 (3,-1,-2,4)
85.28 1.1381 2.5 (5,0,-5,2)
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Energy Properties

Formation Energy/atom
-0.37315
eV/atom
Energy/atom
-7.21097
eV/atom
Energy above Hull
0.0227
eV/atom
Uncorrected Energy
-7.2110
eV/atom
Volume/atom
13.64
ų
c/a Ratio
0.7448

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.4007
μB
Mag. Ordering
FM
Mag. Sites
7
Magnetization/Volume
0.009780
μB/ų

Elastic Properties

KVRH
151.359
GPa
GVRH
38.641
GPa
Young's Modulus E
106.832
GPa
Poisson Ratio ν
0.382
Pugh Ratio K/G
3.917
Vickers Hardness Est.
0.433
GPa
Ductility
Brittle
Anisotropy
0.278
Lame λ
125.598
GPa

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
A
Score
0.819
Family
Ti-based Alloy
Matrix Element
Ti · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2780
Homogeneous Poisson ν
0.3820
Debye Temperature
343.3
K
Sound Velocity
2,756.0
m/s
Homogeneity
0.3820

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-597
Reference Citation

The crystal structure and related material properties of TiNi were obtained from the Materials Project database (MP-ID: mp-597, 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_TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.24654160
_cell_length_b   7.24654160
_cell_length_c   5.39742000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999635
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi
_chemical_formula_sum   'Ti9 Ni9'
_cell_volume   245.45870638
_cell_formula_units_Z   9
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  0.66666700  0.33333300  0.01809300  1.0
  Ti  Ti1  1  0.00000000  0.00000000  0.93574200  1.0
  Ti  Ti2  1  0.33333300  0.66666700  0.01809300  1.0
  Ti  Ti3  1  0.00000000  0.68523100  0.63548100  1.0
  Ti  Ti4  1  0.31476900  0.31476900  0.63548100  1.0
  Ti  Ti5  1  0.68523100  0.00000000  0.63548100  1.0
  Ti  Ti6  1  0.34573400  0.00000000  0.33304500  1.0
  Ti  Ti7  1  0.00000000  0.34573400  0.33304500  1.0
  Ti  Ti8  1  0.65426600  0.65426600  0.33304500  1.0
  Ni  Ni9  1  0.66666700  0.33333300  0.55801000  1.0
  Ni  Ni10  1  0.00000000  0.00000000  0.38444200  1.0
  Ni  Ni11  1  0.33333300  0.66666700  0.55801000  1.0
  Ni  Ni12  1  0.00000000  0.68781000  0.11916400  1.0
  Ni  Ni13  1  0.31219000  0.31219000  0.11916400  1.0
  Ni  Ni14  1  0.68781000  0.00000000  0.11916400  1.0
  Ni  Ni15  1  0.35958000  0.00000000  0.84063800  1.0
  Ni  Ni16  1  0.00000000  0.35958000  0.84063800  1.0
  Ni  Ni17  1  0.64042000  0.64042000  0.84063800  1.0
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