Ta2PdS6

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8435 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ta2PdS6

MP-ID

mp-8435

Elements

Sites

Density

5.9516

g/cm³

Volume

184.34

Å³

Cell a

3.2933

Cell b

6.4003

Cell c

9.3206

α Angle

78.40

β Angle

79.82

γ Angle

75.09

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
14.52	6.1016	100.0	(0,1,0)
16.14	5.4927	9.8	(0,1,1)
18.82	4.7145	5.7	(0,1,-1)
19.62	4.5252	10.4	(0,0,2)
22.47	3.9576	2.0	(0,1,2)
26.37	3.3798	6.1	(0,1,-2)
29.27	3.0508	2.1	(0,2,0)
29.32	3.0457	2.2	(0,2,1)
29.61	3.0168	6.2	(0,0,3)
30.84	2.8993	7.6	(0,1,3)
31.23	2.8636	15.7	(1,1,2)
31.23	2.8636	15.7	(1,0,-1)
32.38	2.7647	17.5	(1,0,2)
32.47	2.7577	5.8	(0,2,-1)
32.60	2.7464	1.4	(0,2,2)
35.28	2.5441	8.7	(0,1,-3)
35.94	2.4989	9.2	(1,2,0)
36.70	2.4487	14.7	(1,2,2)
36.70	2.4487	14.7	(1,-1,-1)
38.18	2.3572	3.5	(0,2,-2)
38.38	2.3455	12.6	(0,2,3)
38.47	2.3400	3.8	(1,0,3)
38.47	2.3400	3.8	(1,1,-2)
39.64	2.2737	3.7	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.17233

eV/atom

Energy/atom

-7.14323

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6622

eV/atom

Volume/atom

20.48

Å³

c/a Ratio

2.8302

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

19.314

GPa

G_VRH

11.412

GPa

Young's Modulus E

28.603

GPa

Poisson Ratio ν

0.253

Pugh Ratio K/G

1.692

Vickers Hardness Est.

1.490

GPa

Ductility

Ductile

Anisotropy

84.869

Lame λ

11.706

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.3596

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.345%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4423

smaller = more stable mixing

VEC

6.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.410

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

S-rich Multi-Component

Matrix Element

S · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

84.8690

Homogeneous Poisson ν

0.2530

Debye Temperature

167.3

Sound Velocity

1,537.9

m/s

Homogeneity

0.2530

Related Tasks

Related computation task IDs (5)

aaadncvb aaadsszp aaaelyrv aaaetpkd aaafxcxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8435

Reference Citation

The crystal structure and related material properties of Ta2PdS6 were obtained from the Materials Project database (MP-ID: mp-8435, 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_Ta2PdS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29324530
_cell_length_b   6.40031261
_cell_length_c   9.32061679
_cell_angle_alpha   78.40381378
_cell_angle_beta   79.82444746
_cell_angle_gamma   75.09172695
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2PdS6
_chemical_formula_sum   'Ta2 Pd1 S6'
_cell_volume   184.34290242
_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
  Ta  Ta0  1  0.68404005  0.92680608  0.70511381  1.0
  Ta  Ta1  1  0.31595995  0.07319392  0.29488619  1.0
  Pd  Pd2  1  -0.00000000  0.00000000  -0.00000000  1.0
  S  S3  1  0.33607885  0.78872822  0.53911308  1.0
  S  S4  1  0.98341088  0.79417999  0.23899725  1.0
  S  S5  1  0.01658912  0.20582001  0.76100275  1.0
  S  S6  1  0.66392115  0.21127178  0.46088692  1.0
  S  S7  1  0.21221391  0.70591868  0.86965151  1.0
  S  S8  1  0.78778609  0.29408132  0.13034849  1.0

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