TaNiB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1076987 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TaNiB

MP-ID

mp-1076987

Elements

Sites

Density

12.6032

g/cm³

Volume

66.00

Å³

Cell a

6.8109

Cell b

6.8109

Cell c

3.0528

α Angle

90.00

β Angle

90.00

γ Angle

152.22

Space Group

Cmcm

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
13.39	6.6118	1.7	(1,-1,0)
26.97	3.3059	31.5	(2,-2,0)
28.11	3.1741	67.1	(1,0,0)
32.30	2.7716	56.9	(1,-1,1)
40.21	2.2428	49.6	(2,-2,1)
40.95	2.2039	16.9	(3,-3,0)
41.02	2.2003	100.0	(1,0,1)
44.04	2.0563	87.7	(3,-2,0)
45.57	1.9908	47.2	(2,-1,1)
51.12	1.7869	26.6	(3,-3,1)
56.27	1.6349	21.8	(1,1,0)
60.67	1.5264	17.3	(0,0,2)
63.48	1.4655	6.2	(3,-1,0)
64.06	1.4536	8.6	(4,-4,1)
64.65	1.4418	17.0	(4,-3,1)
66.39	1.4081	15.4	(2,0,1)
67.60	1.3858	5.2	(2,-2,2)
68.17	1.3756	11.9	(1,0,2)
70.23	1.3402	4.3	(5,-4,0)
71.32	1.3224	9.5	(5,-5,0)
71.40	1.3211	17.8	(3,-1,1)
71.91	1.3130	6.6	(4,-2,0)
75.81	1.2548	5.7	(3,-3,2)
77.84	1.2272	14.0	(5,-4,1)

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Energy Properties

Formation Energy/atom

-0.62163

eV/atom

Energy/atom

-23.26160

eV/atom

Energy above Hull

0.0037

eV/atom

Uncorrected Energy

-23.2616

eV/atom

Volume/atom

11.00

Å³

c/a Ratio

0.4482

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

Ta · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.5050

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2301

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.414

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.427

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.333

Related Tasks

Related computation task IDs (5)

aaadmklg aaaemgee aaaeumlw aaafaboe aaafxidm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1076987

Reference Citation

The crystal structure and related material properties of TaNiB were obtained from the Materials Project database (MP-ID: mp-1076987, 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_TaNiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81092742
_cell_length_b   6.81092742
_cell_length_c   3.05278025
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.22306410
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNiB
_chemical_formula_sum   'Ta2 Ni2 B2'
_cell_volume   65.99672823
_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  0.90118075  0.09881925  0.75000000  1.0
  Ta  Ta1  1  0.09881925  0.90118075  0.25000000  1.0
  Ni  Ni2  1  0.70433296  0.29566704  0.75000000  1.0
  Ni  Ni3  1  0.29566704  0.70433296  0.25000000  1.0
  B  B4  1  0.53541116  0.46458884  0.75000000  1.0
  B  B5  1  0.46458884  0.53541116  0.25000000  1.0

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