Tb(NiB)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30333 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Tb(NiB)2

MP-ID

mp-30333

Elements

Sites

Density

8.2094

g/cm³

Volume

120.53

Å³

Cell a

4.9555

Cell b

4.9555

Cell c

6.0512

α Angle

102.57

β Angle

104.29

γ Angle

115.64

Space Group

C2/c

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
21.42	4.1477	6.1	(1,0,-1)
21.58	4.1182	10.4	(1,0,0)
21.58	4.1182	10.4	(0,1,-1)
26.58	3.3534	38.2	(1,-1,-1)
27.09	3.2920	11.9	(1,-1,1)
31.60	2.8311	7.1	(1,0,-2)
31.93	2.8031	23.2	(1,0,1)
32.90	2.7222	61.6	(0,0,2)
33.97	2.6390	2.2	(1,1,-1)
37.18	2.4181	21.2	(2,-1,-1)
37.18	2.4181	21.2	(1,-2,0)
37.46	2.4006	64.9	(2,-1,0)
37.89	2.3748	100.0	(1,1,0)
40.38	2.2336	10.0	(2,0,-1)
40.38	2.2336	10.0	(0,2,-1)
43.14	2.0968	1.8	(2,-2,0)
43.99	2.0585	34.7	(2,-1,-2)
44.72	2.0265	14.6	(2,-1,1)
44.72	2.0265	14.6	(1,-2,2)
46.58	1.9497	12.1	(1,0,2)
48.02	1.8948	2.2	(1,1,1)
52.75	1.7354	9.2	(2,0,-3)
52.75	1.7354	9.2	(0,2,1)
53.87	1.7018	1.4	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.55282

eV/atom

Energy/atom

-6.46420

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.5721

eV/atom

Volume/atom

12.05

Å³

c/a Ratio

1.2211

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

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.5363

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.839%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3548

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadnexm aaadsbld aaaemjsf aaaeubvt aaafcpll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30333

Reference Citation

The crystal structure and related material properties of Tb(NiB)2 were obtained from the Materials Project database (MP-ID: mp-30333, 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_Tb(NiB)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95548140
_cell_length_b   4.95548027
_cell_length_c   6.05118964
_cell_angle_alpha   102.57482864
_cell_angle_beta   104.28762562
_cell_angle_gamma   115.64468787
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(NiB)2
_chemical_formula_sum   'Tb2 Ni4 B4'
_cell_volume   120.52753098
_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
  Tb  Tb0  1  0.62990102  0.87990102  0.75000000  1.0
  Tb  Tb1  1  0.37009898  0.12009898  0.25000000  1.0
  Ni  Ni2  1  0.66996948  0.71910811  0.19981037  1.0
  Ni  Ni3  1  0.33003052  0.28089189  0.80018963  1.0
  Ni  Ni4  1  0.01929775  0.47016011  0.30018963  1.0
  Ni  Ni5  1  0.98070225  0.52983989  0.69981037  1.0
  B  B6  1  0.97124282  0.15514954  0.47375476  1.0
  B  B7  1  0.02875718  0.84485046  0.52624524  1.0
  B  B8  1  0.18139478  0.49748807  0.02624524  1.0
  B  B9  1  0.81860522  0.50251193  0.97375476  1.0

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