TmNi4Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077547 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TmNi4Au

MP-ID

mp-1077547

Elements

Sites

Density

12.3603

g/cm³

Volume

80.70

Å³

Cell a

4.8504

Cell b

4.8504

Cell c

4.8504

α Angle

60.01

β Angle

60.00

γ Angle

60.00

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
22.45	3.9606	42.7	(0,1,0)
22.45	3.9606	42.7	(0,0,1)
22.45	3.9606	42.7	(1,0,0)
22.45	3.9602	42.7	(1,1,1)
25.98	3.4299	1.3	(1,0,1)
25.98	3.4299	2.6	(1,1,0)
37.07	2.4254	100.0	(0,1,-1)
37.07	2.4254	100.0	(1,-1,0)
37.07	2.4254	100.0	(1,0,-1)
37.07	2.4252	100.0	(1,2,1)
37.07	2.4252	100.0	(1,1,2)
37.07	2.4252	100.0	(2,1,1)
43.77	2.0684	70.9	(1,-1,1)
43.77	2.0684	70.9	(1,1,-1)
43.77	2.0684	70.9	(1,-1,-1)
43.77	2.0683	70.9	(1,2,0)
43.77	2.0683	70.9	(0,2,1)
43.77	2.0683	70.9	(1,0,2)
43.77	2.0683	70.9	(2,0,1)
43.77	2.0683	70.9	(0,1,2)
43.77	2.0683	70.9	(2,1,0)
43.77	2.0682	70.9	(1,2,2)
43.77	2.0682	70.9	(2,2,1)
43.77	2.0682	70.9	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.41086

eV/atom

Energy/atom

-5.55702

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.6646

eV/atom

Volume/atom

13.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0779

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000970

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

3.4037

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.971%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3725

smaller = more stable mixing

VEC

10.667

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)

aaadmwbp aaadsomq aaaelzsw aaaeunzu aaafjicr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077547

Reference Citation

The crystal structure and related material properties of TmNi4Au were obtained from the Materials Project database (MP-ID: mp-1077547, 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_TmNi4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85036334
_cell_length_b   4.85038020
_cell_length_c   4.85036791
_cell_angle_alpha   60.00502211
_cell_angle_beta   60.00487928
_cell_angle_gamma   60.00499347
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmNi4Au
_chemical_formula_sum   'Tm1 Ni4 Au1'
_cell_volume   80.69722908
_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
  Tm  Tm0  1  -0.00000055  0.99999639  0.99999907  1.0
  Ni  Ni1  1  0.62421361  0.62421344  0.12736249  1.0
  Ni  Ni2  1  0.62421339  0.12736394  0.62421325  1.0
  Ni  Ni3  1  0.12736228  0.62421342  0.62421363  1.0
  Ni  Ni4  1  0.62421065  0.62421068  0.62421016  1.0
  Au  Au5  1  0.25000162  0.25000413  0.25000240  1.0

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