TaNi3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-891 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

TaNi3

MP-ID

mp-891

Elements

Sites

Density

12.3372

g/cm³

Volume

96.11

Å³

Cell a

4.2070

Cell b

4.5083

Cell c

5.0674

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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
19.69	4.5083	8.4	(0,1,0)
26.46	3.3683	16.5	(0,1,1)
27.56	3.2368	26.9	(1,0,1)
29.03	3.0758	16.4	(1,1,0)
34.10	2.6293	14.5	(1,1,1)
35.43	2.5337	7.0	(0,0,2)
40.00	2.2542	9.0	(0,2,0)
40.86	2.2088	30.7	(0,1,2)
43.00	2.1035	44.8	(2,0,0)
43.96	2.0596	9.0	(0,2,1)
45.66	1.9869	61.5	(1,2,0)
46.43	1.9556	100.0	(1,1,2)
47.71	1.9062	1.8	(2,1,0)
51.20	1.7841	5.9	(2,1,1)
56.89	1.6184	3.9	(2,0,2)
58.34	1.5818	2.1	(0,1,3)
58.92	1.5675	3.4	(1,0,3)
59.09	1.5635	5.4	(1,2,2)
60.17	1.5379	5.1	(2,2,0)
60.81	1.5232	18.4	(2,1,2)
61.73	1.5028	1.3	(0,3,0)
62.76	1.4806	2.7	(1,1,3)
63.18	1.4716	6.4	(2,2,1)
68.89	1.3630	4.0	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.32341

eV/atom

Energy/atom

-21.45766

eV/atom

Energy above Hull

0.0037

eV/atom

Uncorrected Energy

-21.4577

eV/atom

Volume/atom

12.01

Å³

c/a Ratio

1.2045

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

K_VRH

218.124

GPa

G_VRH

82.317

GPa

Young's Modulus E

219.357

GPa

Poisson Ratio ν

0.332

Pugh Ratio K/G

2.650

Vickers Hardness Est.

5.442

GPa

Ductility

Brittle

Anisotropy

0.423

Lame λ

163.246

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 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

0.929

Family

Ni-based Alloy

Matrix Element

Ni · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4230

Homogeneous Poisson ν

0.3320

Debye Temperature

376.5

Sound Velocity

2,897.4

m/s

Homogeneity

0.3320

Related Tasks

Related computation task IDs (5)

aaadmjrk aaadsysb aaaeljyb aaaeundw aaafijqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-891

Reference Citation

The crystal structure and related material properties of TaNi3 were obtained from the Materials Project database (MP-ID: mp-891, 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_TaNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.20694764
_cell_length_b   4.50834174
_cell_length_c   5.06736105
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi3
_chemical_formula_sum   'Ta2 Ni6'
_cell_volume   96.10938198
_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
  Ta  Ta0  1  0.25000000  0.65027802  0.25000000  1.0
  Ta  Ta1  1  0.75000000  0.34972198  0.75000000  1.0
  Ni  Ni2  1  0.75000000  0.31845555  0.25000000  1.0
  Ni  Ni3  1  0.25000000  0.68154445  0.75000000  1.0
  Ni  Ni4  1  0.25000000  0.15786750  0.49935446  1.0
  Ni  Ni5  1  0.75000000  0.84213250  0.50064554  1.0
  Ni  Ni6  1  0.25000000  0.15786750  0.00064454  1.0
  Ni  Ni7  1  0.75000000  0.84213250  0.99935446  1.0

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