TbZn2Pt2Au

High-Entropy Materials HEA

MP-ID: mp-3251273 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

TbZn2Pt2Au

MP-ID

mp-3251273

Elements

Sites

Density

14.2949

g/cm³

Volume

101.86

Å³

Cell a

5.2088

Cell b

5.1921

Cell c

5.1921

α Angle

64.17

β Angle

59.89

γ Angle

59.89

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
20.40	4.3537	7.7	(0,1,0)
20.40	4.3537	7.7	(0,0,1)
21.16	4.1978	18.1	(1,1,1)
23.49	3.7872	1.7	(1,1,0)
25.12	3.5452	26.0	(0,1,1)
32.46	2.7581	2.7	(0,1,-1)
34.44	2.6044	60.6	(2,1,1)
34.66	2.5881	42.6	(1,2,1)
34.66	2.5881	42.6	(1,1,2)
39.08	2.3051	100.0	(1,2,0)
39.08	2.3051	100.0	(1,1,-1)
40.35	2.2350	16.7	(2,2,1)
40.35	2.2350	50.2	(2,1,0)
41.48	2.1769	26.2	(0,2,0)
41.48	2.1769	26.2	(0,0,2)
41.57	2.1724	16.9	(0,2,1)
41.57	2.1724	16.9	(0,1,2)
41.98	2.1523	74.0	(1,2,2)
43.10	2.0989	55.7	(2,2,2)
48.05	1.8936	1.9	(2,2,0)
48.05	1.8936	1.9	(2,0,2)
51.56	1.7726	3.4	(0,2,2)
54.05	1.6968	3.5	(1,3,1)
54.05	1.6968	3.5	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.82620

eV/atom

Energy/atom

-34.59420

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.5942

eV/atom

Volume/atom

16.98

Å³

c/a Ratio

0.9968

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

Zn · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.7480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.854%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4936

smaller = more stable mixing

VEC

10.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.774

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczoz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251273

Reference Citation

The crystal structure and related material properties of TbZn2Pt2Au were obtained from the Materials Project database (MP-ID: mp-3251273, 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

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Raw CIF Data

# generated using pymatgen
data_TbZn2Pt2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20876083
_cell_length_b   5.19210996
_cell_length_c   5.19210830
_cell_angle_alpha   64.17334127
_cell_angle_beta   59.89384505
_cell_angle_gamma   59.89385145
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbZn2Pt2Au
_chemical_formula_sum   'Tb1 Zn2 Pt2 Au1'
_cell_volume   101.86059370
_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  0.99126450  0.00873550  0.00873550  1.0
  Zn  Zn1  1  0.13185896  0.61605687  0.61605687  1.0
  Zn  Zn2  1  0.63602729  0.61605687  0.61605687  1.0
  Pt  Pt3  1  0.62796875  0.62311207  0.12095242  1.0
  Pt  Pt4  1  0.62796875  0.12095242  0.62311207  1.0
  Au  Au5  1  0.23491174  0.26508826  0.26508826  1.0

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