TbNiB4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-972467 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

TbNiB4

MP-ID

mp-972467

Elements

Sites

Density

7.1938

g/cm³

Volume

240.86

Å³

Cell a

6.8126

Cell b

6.8126

Cell c

6.8126

α Angle

112.98

β Angle

112.98

γ Angle

102.65

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
15.72	5.6371	1.7	(1,0,0)
20.87	4.2570	16.3	(1,1,-1)
23.66	3.7610	50.1	(1,-1,1)
23.66	3.7610	50.1	(1,-1,-1)
26.82	3.3236	1.6	(2,0,-1)
28.53	3.1286	3.4	(1,0,1)
28.53	3.1286	3.4	(0,1,1)
28.53	3.1286	3.4	(0,1,-2)
28.53	3.1286	10.2	(2,-1,0)
28.53	3.1286	3.4	(1,-2,1)
28.53	3.1286	3.4	(2,-1,-1)
31.75	2.8186	56.5	(2,0,0)
31.75	2.8185	28.2	(0,2,-2)
31.75	2.8185	28.2	(2,0,-2)
33.70	2.6594	13.4	(0,0,2)
33.70	2.6594	13.4	(2,-2,0)
33.76	2.6553	19.0	(2,1,-1)
33.76	2.6553	9.5	(1,2,-2)
33.76	2.6553	9.5	(2,1,-2)
39.97	2.2555	33.3	(1,1,1)
39.97	2.2555	100.0	(3,-1,-1)
41.64	2.1692	1.1	(2,1,0)
41.64	2.1692	1.1	(1,2,0)
41.64	2.1692	1.1	(3,0,-1)

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Energy Properties

Formation Energy/atom

-0.57926

eV/atom

Energy/atom

-6.76852

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7383

eV/atom

Volume/atom

10.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.6899

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.842%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3439

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.222

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Interstitial Alloy

Matrix Element

B · 0.667

Related Tasks

Related computation task IDs (5)

aaadpetn aaadrbrt aaaertwa aaafwwfe aaafzywq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972467

Reference Citation

The crystal structure and related material properties of TbNiB4 were obtained from the Materials Project database (MP-ID: mp-972467, 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_TbNiB4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81261172
_cell_length_b   6.81261230
_cell_length_c   6.81260334
_cell_angle_alpha   112.98310995
_cell_angle_beta   112.98306739
_cell_angle_gamma   102.65438172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNiB4
_chemical_formula_sum   'Tb4 Ni4 B16'
_cell_volume   240.85976170
_cell_formula_units_Z   4
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  0.20418801  0.20418626  0.00000184  1.0
  Tb  Tb1  1  0.79581532  0.79581363  0.00000157  1.0
  Tb  Tb2  1  0.75000761  0.24999993  0.50000707  1.0
  Tb  Tb3  1  0.25000640  0.75000025  0.50000710  1.0
  Ni  Ni4  1  0.49998320  0.27279402  0.77277576  1.0
  Ni  Ni5  1  0.49998126  0.72720583  0.22718829  1.0
  Ni  Ni6  1  0.72720200  0.49999866  0.22720189  1.0
  Ni  Ni7  1  0.27278630  0.50000094  0.77278602  1.0
  B  B8  1  0.11191627  0.27635857  0.38827377  1.0
  B  B9  1  0.88809224  0.72364176  0.61173503  1.0
  B  B10  1  0.88809206  0.27635643  0.16444973  1.0
  B  B11  1  0.11191632  0.72364330  0.83555852  1.0
  B  B12  1  0.72364118  0.88808748  0.61172975  1.0
  B  B13  1  0.27635883  0.11191158  0.38826931  1.0
  B  B14  1  0.72364281  0.11191274  0.83555451  1.0
  B  B15  1  0.27635697  0.88808845  0.16444656  1.0
  B  B16  1  0.41918972  0.41918917  0.53360702  1.0
  B  B17  1  0.88558768  0.88558642  0.46639851  1.0
  B  B18  1  0.58081243  0.11441391  0.00000155  1.0
  B  B19  1  0.11441711  0.58081091  0.00000099  1.0
  B  B20  1  0.58081246  0.58081124  0.46639776  1.0
  B  B21  1  0.11441685  0.11441627  0.53360633  1.0
  B  B22  1  0.88558724  0.41918871  0.00000080  1.0
  B  B23  1  0.41918972  0.88558353  0.00000033  1.0

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