Ta5AuS

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-669370 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Ta5AuS

MP-ID

mp-669370

Elements

Sites

Density

15.2119

g/cm³

Volume

495.05

Å³

Cell a

8.8796

Cell b

8.8795

Cell c

8.8795

α Angle

60.00

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
12.21	7.2501	26.8	(1,1,1)
12.21	7.2501	26.8	(1,0,0)
12.21	7.2501	26.8	(0,1,0)
12.21	7.2500	26.8	(0,0,1)
20.00	4.4398	4.5	(2,1,1)
20.00	4.4398	4.5	(1,2,1)
20.00	4.4398	4.5	(1,-1,0)
20.00	4.4398	4.5	(1,1,2)
20.00	4.4397	4.5	(1,0,-1)
20.00	4.4397	4.5	(0,1,-1)
23.50	3.7863	1.3	(2,2,1)
23.50	3.7862	2.5	(2,1,0)
23.50	3.7862	1.3	(2,0,1)
23.50	3.7862	1.3	(1,2,2)
23.50	3.7862	1.3	(1,2,0)
23.50	3.7862	1.3	(0,2,1)
23.50	3.7862	1.3	(1,-1,-1)
23.50	3.7862	1.3	(1,-1,1)
23.50	3.7862	1.3	(1,1,-1)
23.50	3.7862	2.5	(1,0,2)
24.56	3.6251	4.0	(2,2,2)
24.56	3.6251	3.9	(2,0,0)
24.56	3.6250	4.0	(0,2,0)
24.56	3.6250	3.9	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.38768

eV/atom

Energy/atom

-9.92281

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.4536

eV/atom

Volume/atom

17.68

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

Ta · 0.714

Element Family

5d-TM

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

0.6066

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.709%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4790

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.336

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

Ta-rich Multi-Component

Matrix Element

Ta · 0.714

Related Tasks

Related computation task IDs (4)

aaadopbi aaadwdcd aaaespyu aaagaezb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669370

Reference Citation

The crystal structure and related material properties of Ta5AuS were obtained from the Materials Project database (MP-ID: mp-669370, 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_Ta5AuS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87955769
_cell_length_b   8.87954232
_cell_length_c   8.87949111
_cell_angle_alpha   59.99965225
_cell_angle_beta   59.99966015
_cell_angle_gamma   59.99963800
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5AuS
_chemical_formula_sum   'Ta20 Au4 S4'
_cell_volume   495.05283141
_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
  Ta  Ta0  1  0.69705978  0.30294449  0.30294545  1.0
  Ta  Ta1  1  0.47297754  0.02703725  0.02702289  1.0
  Ta  Ta2  1  0.66828625  0.66828101  0.99515381  1.0
  Ta  Ta3  1  0.69705877  0.69705330  0.30294700  1.0
  Ta  Ta4  1  0.88280778  0.88280995  0.35156859  1.0
  Ta  Ta5  1  0.47295728  0.02703854  0.47296068  1.0
  Ta  Ta6  1  0.30294333  0.69705530  0.30294981  1.0
  Ta  Ta7  1  0.66828104  0.99515539  0.66828608  1.0
  Ta  Ta8  1  0.47297022  0.47296650  0.02702372  1.0
  Ta  Ta9  1  0.35156678  0.88281182  0.88280751  1.0
  Ta  Ta10  1  0.99515163  0.66827887  0.66828926  1.0
  Ta  Ta11  1  0.88281084  0.35156730  0.88280785  1.0
  Ta  Ta12  1  0.66828304  0.66827721  0.66828225  1.0
  Ta  Ta13  1  0.30294284  0.69705284  0.69706275  1.0
  Ta  Ta14  1  0.02703453  0.47295628  0.47296620  1.0
  Ta  Ta15  1  0.02703206  0.47297346  0.02702648  1.0
  Ta  Ta16  1  0.30294128  0.30294614  0.69706294  1.0
  Ta  Ta17  1  0.69705612  0.30294439  0.69706079  1.0
  Ta  Ta18  1  0.88281079  0.88281234  0.88280997  1.0
  Ta  Ta19  1  0.02703091  0.02703476  0.47297806  1.0
  Au  Au20  1  0.10099772  0.10100544  0.10099472  1.0
  Au  Au21  1  0.69700712  0.10100077  0.10098978  1.0
  Au  Au22  1  0.10099180  0.10099818  0.69700897  1.0
  Au  Au23  1  0.10099757  0.69700326  0.10099359  1.0
  S  S24  1  0.36910801  0.36910694  0.89267736  1.0
  S  S25  1  0.36910938  0.89267187  0.36910933  1.0
  S  S26  1  0.36911162  0.36911005  0.36910776  1.0
  S  S27  1  0.89267396  0.36910734  0.36910941  1.0

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