Th4Ag3Au5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294858 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Th4Ag3Au5

MP-ID

mp-3294858

Elements

Sites

Density

13.5771

g/cm³

Volume

273.54

Å³

Cell a

4.7834

Cell b

6.8824

Cell c

8.3089

α Angle

89.99

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

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
10.65	8.3089	1.5	(0,0,1)
12.86	6.8824	1.2	(0,1,0)
21.39	4.1545	2.4	(0,0,2)
21.43	4.1455	4.5	(1,0,1)
25.03	3.5570	1.4	(0,1,2)
25.04	3.5564	1.4	(0,1,-2)
25.08	3.5513	2.7	(1,1,1)
25.08	3.5509	2.7	(1,1,-1)
25.89	3.4412	5.2	(0,2,0)
33.82	2.6504	32.1	(0,2,2)
33.83	2.6499	32.4	(0,2,-2)
33.85	2.6480	65.4	(1,2,1)
33.86	2.6477	64.9	(1,2,-1)
37.52	2.3969	100.0	(1,0,3)
37.61	2.3917	49.9	(2,0,0)
46.15	1.9670	2.1	(1,2,3)
46.16	1.9666	2.1	(1,2,-3)
46.22	1.9640	2.1	(2,2,0)
51.37	1.7785	10.3	(0,2,4)
51.39	1.7782	10.2	(0,2,-4)
51.46	1.7756	19.9	(2,2,2)
51.47	1.7755	20.1	(2,2,-2)
53.24	1.7206	18.4	(0,4,0)
65.33	1.4283	9.6	(1,2,5)

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Energy Properties

Formation Energy/atom

-0.57642

eV/atom

Energy/atom

-51.48421

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-51.4842

eV/atom

Volume/atom

22.80

Å³

c/a Ratio

1.7370

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.417

Element Family

5d-TM

Solute Fraction

0.583

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0776

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9588

J/mol·K

Ω Parameter

3.0704

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.879%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5342

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.583

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9808

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.586

Family

Au-rich Multi-Component

Matrix Element

Au · 0.417

Related Tasks

Related computation task IDs (1)

aaahfmbi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294858

Reference Citation

The crystal structure and related material properties of Th4Ag3Au5 were obtained from the Materials Project database (MP-ID: mp-3294858, 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_Th4Ag3Au5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78342849
_cell_length_b   6.88244457
_cell_length_c   8.30893594
_cell_angle_alpha   89.98805387
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th4Ag3Au5
_chemical_formula_sum   'Th4 Ag3 Au5'
_cell_volume   273.54413620
_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
  Th  Th0  1  0.50000000  0.49796223  0.75396965  1.0
  Th  Th1  1  0.50000000  0.00234729  0.75286670  1.0
  Th  Th2  1  0.00000000  0.49597290  0.24589753  1.0
  Th  Th3  1  0.00000000  0.00341092  0.24684165  1.0
  Ag  Ag4  1  0.50000000  0.74874766  0.41712834  1.0
  Ag  Ag5  1  0.00000000  0.75122554  0.91620349  1.0
  Ag  Ag6  1  0.00000000  0.25111177  0.58155430  1.0
  Au  Au7  1  0.50000000  0.75006477  0.08465275  1.0
  Au  Au8  1  0.50000000  0.24973238  0.42065403  1.0
  Au  Au9  1  0.00000000  0.24961394  0.91193712  1.0
  Au  Au10  1  0.00000000  0.75004685  0.58373463  1.0
  Au  Au11  1  0.50000000  0.24976074  0.08456180  1.0

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