TaNi2Te3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9391 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

TaNi2Te3

MP-ID

mp-9391

Elements

Sites

Density

7.9235

g/cm³

Volume

285.49

Å³

Cell a

3.7226

Cell b

7.8211

Cell c

10.4308

α Angle

109.94

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
9.02	9.8057	8.8	(0,0,1)
12.04	7.3524	2.3	(0,1,0)
12.34	7.1722	100.0	(0,1,-1)
17.37	5.1059	2.6	(0,1,1)
18.09	4.9029	2.4	(0,0,2)
24.83	3.5861	2.7	(0,2,-2)
25.03	3.5575	4.1	(0,1,2)
25.60	3.4803	4.3	(1,0,1)
25.78	3.4560	2.9	(0,1,-3)
26.84	3.3212	2.1	(1,1,0)
26.99	3.3041	12.6	(1,1,-1)
27.28	3.2686	13.0	(0,0,3)
28.69	3.1112	29.4	(0,2,1)
29.70	3.0080	4.8	(1,1,1)
30.09	2.9703	37.0	(1,1,-2)
30.14	2.9648	3.1	(1,0,2)
33.24	2.6954	11.5	(1,2,-1)
34.28	2.6157	11.3	(1,2,0)
34.39	2.6076	2.0	(0,1,-4)
34.73	2.5827	2.7	(1,2,-2)
34.88	2.5719	1.6	(1,1,2)
35.44	2.5328	21.5	(1,1,-3)
36.47	2.4639	3.3	(0,2,-4)
36.59	2.4562	8.1	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.56935

eV/atom

Energy/atom

-6.04554

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.1859

eV/atom

Volume/atom

23.79

Å³

c/a Ratio

2.8020

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

21.521

GPa

G_VRH

10.537

GPa

Young's Modulus E

27.176

GPa

Poisson Ratio ν

0.290

Pugh Ratio K/G

2.042

Vickers Hardness Est.

0.439

GPa

Ductility

Brittle

Anisotropy

15.503

Lame λ

14.496

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.9385

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.279%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2130

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Te-rich Multi-Component

Matrix Element

Te · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

15.5030

Homogeneous Poisson ν

0.2900

Debye Temperature

175.3

Sound Velocity

1,286.4

m/s

Homogeneity

0.2900

Related Tasks

Related computation task IDs (5)

aaadnien aaadrdgt aaaeloch aaaeuesg aaafsoxf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9391

Reference Citation

The crystal structure and related material properties of TaNi2Te3 were obtained from the Materials Project database (MP-ID: mp-9391, 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

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Raw CIF Data

# generated using pymatgen
data_TaNi2Te3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72261652
_cell_length_b   7.82110355
_cell_length_c   10.43074609
_cell_angle_alpha   109.93555310
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2Te3
_chemical_formula_sum   'Ta2 Ni4 Te6'
_cell_volume   285.49270449
_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  0.20886410  0.69876021  1.0
  Ta  Ta1  1  0.75000000  0.79113590  0.30123979  1.0
  Ni  Ni2  1  0.25000000  0.59584864  0.09188177  1.0
  Ni  Ni3  1  0.75000000  0.40415136  0.90811823  1.0
  Ni  Ni4  1  0.75000000  0.96273063  0.56577746  1.0
  Ni  Ni5  1  0.25000000  0.03726937  0.43422254  1.0
  Te  Te6  1  0.75000000  0.05783674  0.82751375  1.0
  Te  Te7  1  0.25000000  0.94216326  0.17248625  1.0
  Te  Te8  1  0.75000000  0.42806589  0.15944644  1.0
  Te  Te9  1  0.25000000  0.57193411  0.84055356  1.0
  Te  Te10  1  0.25000000  0.72790378  0.49430077  1.0
  Te  Te11  1  0.75000000  0.27209622  0.50569923  1.0

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