TaNiTe5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8998 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TaNiTe5

MP-ID

mp-8998

Elements

Sites

Density

7.4808

g/cm³

Volume

389.63

Å³

Cell a

3.7074

Cell b

7.1910

Cell c

15.1257

α Angle

90.00

β Angle

90.00

γ Angle

104.94

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
11.70	7.5628	21.8	(0,0,2)
12.74	6.9480	100.0	(0,1,0)
14.03	6.3137	3.7	(0,1,1)
23.53	3.7814	1.1	(0,0,4)
25.55	3.4857	4.6	(1,-1,1)
25.64	3.4740	8.5	(0,2,0)
26.32	3.3858	4.5	(0,2,1)
26.84	3.3214	2.3	(0,1,4)
28.27	3.1569	3.0	(0,2,2)
30.62	2.9202	37.5	(1,-1,3)
30.89	2.8945	10.3	(1,-2,0)
31.27	2.8607	4.0	(0,2,3)
31.47	2.8429	39.3	(1,-2,1)
32.28	2.7736	51.3	(0,1,5)
33.14	2.7032	62.3	(1,-2,2)
34.49	2.6006	8.5	(1,-1,4)
35.08	2.5583	23.3	(0,2,4)
35.61	2.5209	6.6	(0,0,6)
35.77	2.5102	26.4	(1,-2,3)
38.97	2.3112	3.9	(1,-1,5)
39.20	2.2984	8.5	(1,-2,4)
39.50	2.2814	4.1	(0,2,5)
40.75	2.2145	8.4	(0,3,2)
41.02	2.2001	5.9	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.59583

eV/atom

Energy/atom

-5.36205

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.1289

eV/atom

Volume/atom

27.83

Å³

c/a Ratio

4.0798

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

Te · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

3.4483

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.545%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2094

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.367

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Te-rich Multi-Component

Matrix Element

Te · 0.714

Related Tasks

Related computation task IDs (5)

aaadngjx aaadqyyp aaaekock aaaeueup aaafwvgu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8998

Reference Citation

The crystal structure and related material properties of TaNiTe5 were obtained from the Materials Project database (MP-ID: mp-8998, 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_TaNiTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70744376
_cell_length_b   7.19101441
_cell_length_c   15.12565307
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   104.93855883
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNiTe5
_chemical_formula_sum   'Ta2 Ni2 Te10'
_cell_volume   389.62531325
_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  0.50888583  0.01777166  0.25000000  1.0
  Ta  Ta1  1  0.49111417  0.98222834  0.75000000  1.0
  Ni  Ni2  1  -0.00000000  -0.00000000  0.50000000  1.0
  Ni  Ni3  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Te  Te4  1  0.40001646  0.80003493  0.57470816  1.0
  Te  Te5  1  0.09781844  0.19563689  0.64446690  1.0
  Te  Te6  1  0.59998354  0.19996507  0.42529184  1.0
  Te  Te7  1  0.59998354  0.19996507  0.07470816  1.0
  Te  Te8  1  0.40001646  0.80003493  0.92529184  1.0
  Te  Te9  1  0.16312416  0.32624733  0.25000000  1.0
  Te  Te10  1  0.90218156  0.80436311  0.14446690  1.0
  Te  Te11  1  0.83687584  0.67375267  0.75000000  1.0
  Te  Te12  1  0.09781844  0.19563689  0.85553310  1.0
  Te  Te13  1  0.90218156  0.80436311  0.35553310  1.0

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