TbNi4Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077552 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TbNi4Au

MP-ID

mp-1077552

Elements

Sites

Density

11.8870

g/cm³

Volume

82.51

Å³

Cell a

4.8864

Cell b

4.8865

Cell c

4.8864

α Angle

60.01

β Angle

60.01

γ Angle

60.01

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.28	3.9901	41.3	(0,1,0)
22.28	3.9900	82.5	(1,0,0)
22.28	3.9895	41.3	(1,1,1)
25.78	3.4554	2.6	(1,0,1)
25.78	3.4554	2.6	(0,1,1)
25.78	3.4554	2.6	(1,1,0)
36.78	2.4435	100.0	(1,-1,0)
36.78	2.4435	100.0	(0,1,-1)
36.78	2.4434	100.0	(1,0,-1)
36.79	2.4432	100.0	(1,2,1)
36.79	2.4432	100.0	(1,1,2)
36.79	2.4432	100.0	(2,1,1)
43.43	2.0838	72.6	(1,-1,1)
43.43	2.0838	72.6	(1,-1,-1)
43.43	2.0838	72.6	(1,1,-1)
43.43	2.0837	72.6	(0,2,1)
43.43	2.0837	72.6	(1,2,0)
43.43	2.0837	72.6	(1,0,2)
43.43	2.0837	72.6	(2,0,1)
43.43	2.0837	72.6	(0,1,2)
43.43	2.0837	72.6	(2,1,0)
43.43	2.0836	72.5	(1,2,2)
43.43	2.0836	72.5	(2,2,1)
43.43	2.0835	72.5	(2,1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.37928

eV/atom

Energy/atom

-5.55133

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.9813

eV/atom

Volume/atom

13.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2215

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.002680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

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

3.3398

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.971%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4179

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaadmsqm aaadszio aaaemdeb aaaeragv aaafdjfu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077552

Reference Citation

The crystal structure and related material properties of TbNi4Au were obtained from the Materials Project database (MP-ID: mp-1077552, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TbNi4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88638725
_cell_length_b   4.88645057
_cell_length_c   4.88638998
_cell_angle_alpha   60.00671230
_cell_angle_beta   60.00621207
_cell_angle_gamma   60.00676180
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNi4Au
_chemical_formula_sum   'Tb1 Ni4 Au1'
_cell_volume   82.51238200
_cell_formula_units_Z   1
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  0.99999648  -0.00001639  0.99999710  1.0
  Ni  Ni1  1  0.62402987  0.62402791  0.12790163  1.0
  Ni  Ni2  1  0.62402893  0.12790209  0.62402962  1.0
  Ni  Ni3  1  0.12790106  0.62402781  0.62403048  1.0
  Ni  Ni4  1  0.62403027  0.62402798  0.62403079  1.0
  Au  Au5  1  0.25001338  0.25002860  0.25000938  1.0

Get direct link