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TaNi2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1157 · Space group: I4/mmm (#139)

Basic Information

Formula
TaNi2
MP-ID
mp-1157
Elements
2
Sites
3
Density
12.7829
g/cm³
Volume
38.75
ų
Cell a
3.1472
Å
Cell b
3.1472
Å
Cell c
4.5013
Å
α Angle
110.46
°
β Angle
110.46
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
22.73 3.9128 26.8 (0,0,1)
30.62 2.9199 12.8 (1,0,-1)
30.62 2.9199 38.5 (1,0,0)
40.54 2.2254 45.5 (1,-1,0)
40.54 2.2254 45.5 (1,1,-1)
45.15 2.0083 33.3 (1,0,-2)
45.15 2.0083 100.0 (1,0,1)
46.41 1.9564 4.3 (0,0,2)
46.97 1.9344 4.2 (1,-1,-1)
46.97 1.9344 4.2 (1,-1,1)
46.97 1.9344 8.3 (1,1,-2)
58.67 1.5736 15.0 (2,0,-1)
58.67 1.5736 15.0 (0,2,-1)
63.29 1.4693 1.8 (1,-1,-2)
63.29 1.4693 1.8 (1,-1,2)
63.29 1.4693 3.6 (1,1,-3)
63.75 1.4599 1.8 (2,0,-2)
63.75 1.4599 1.8 (2,0,0)
63.75 1.4599 3.5 (0,2,-2)
66.75 1.4014 1.6 (1,0,-3)
66.75 1.4014 4.7 (0,1,-3)
67.63 1.3852 1.5 (2,-1,-1)
67.63 1.3852 1.5 (2,-1,0)
67.63 1.3852 3.0 (1,-2,0)
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Energy Properties

Formation Energy/atom
-0.30563
eV/atom
Energy/atom
-24.49072
eV/atom
Energy above Hull
0.0037
eV/atom
Uncorrected Energy
-24.4907
eV/atom
Volume/atom
12.92
ų
c/a Ratio
1.4303

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
213.178
GPa
GVRH
85.348
GPa
Young's Modulus E
225.897
GPa
Poisson Ratio ν
0.323
Pugh Ratio K/G
2.498
Vickers Hardness Est.
6.239
GPa
Ductility
Brittle
Anisotropy
1.128
Lame λ
156.279
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.910
Family
Ni-based Alloy
Matrix Element
Ni · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.1280
Homogeneous Poisson ν
0.3230
Debye Temperature
367.2
K
Sound Velocity
2,894.9
m/s
Homogeneity
0.3230

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1157
Reference Citation

The crystal structure and related material properties of TaNi2 were obtained from the Materials Project database (MP-ID: mp-1157, 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_TaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14716957
_cell_length_b   3.14716861
_cell_length_c   4.50134202
_cell_angle_alpha   110.46169014
_cell_angle_beta   110.46170508
_cell_angle_gamma   90.00002311
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2
_chemical_formula_sum   'Ta1 Ni2'
_cell_volume   38.75467578
_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
  Ta  Ta0  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.33349657  0.33349657  0.66699214  1.0
  Ni  Ni2  1  0.66650343  0.66650343  0.33300786  1.0
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