Tc5WS8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294474 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tc5WS8

MP-ID

mp-3294474

Elements

Sites

Density

5.8137

g/cm³

Volume

265.73

Å³

Cell a

6.4444

Cell b

6.4232

Cell c

6.4527

α Angle

93.04

β Angle

92.98

γ Angle

93.77

Space Group

Point Group

Crystal System

Triclinic

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
13.76	6.4336	100.0	(0,0,1)
13.79	6.4205	95.8	(1,0,0)
13.84	6.3990	67.6	(0,1,0)
18.90	4.6964	6.7	(1,-1,0)
18.98	4.6766	7.1	(1,0,-1)
19.00	4.6712	2.6	(0,1,-1)
20.07	4.4232	5.2	(1,0,1)
20.12	4.4137	3.1	(0,1,1)
23.44	3.7949	1.1	(1,-1,1)
23.66	3.7600	1.9	(1,1,-1)
25.45	3.5001	8.8	(1,1,1)
27.89	3.1995	2.6	(0,2,0)
30.35	2.9455	10.2	(1,-2,0)
30.39	2.9417	9.1	(0,1,-2)
30.42	2.9386	6.6	(2,0,-1)
33.72	2.6578	2.2	(2,-1,1)
33.76	2.6550	13.2	(1,-1,2)
33.79	2.6528	2.5	(1,-1,-2)
33.80	2.6516	15.9	(1,-2,-1)
34.04	2.6338	16.8	(2,1,-1)
35.87	2.5035	6.8	(1,1,2)
35.97	2.4966	8.9	(2,1,1)
36.04	2.4923	9.0	(1,2,1)
38.33	2.3482	5.6	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.74458

eV/atom

Energy/atom

-18.27768

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2777

eV/atom

Volume/atom

18.98

Å³

c/a Ratio

1.0013

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9938

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8760

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2831

J/mol·K

Ω Parameter

3.7740

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.842%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3190

smaller = more stable mixing

VEC

5.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.612

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7974

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.522

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (1)

aaahflmo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294474

Reference Citation

The crystal structure and related material properties of Tc5WS8 were obtained from the Materials Project database (MP-ID: mp-3294474, 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_Tc5WS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44440239
_cell_length_b   6.42319563
_cell_length_c   6.45264652
_cell_angle_alpha   93.04039881
_cell_angle_beta   92.97768685
_cell_angle_gamma   93.76696414
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc5WS8
_chemical_formula_sum   'Tc5 W1 S8'
_cell_volume   265.73427523
_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
  Tc  Tc0  1  0.45000275  0.59067402  0.77059750  1.0
  Tc  Tc1  1  0.76970044  0.45023828  0.58918404  1.0
  Tc  Tc2  1  0.59087902  0.76834926  0.44979615  1.0
  Tc  Tc3  1  0.55066574  0.41138455  0.23151427  1.0
  Tc  Tc4  1  0.23068216  0.55071175  0.40994543  1.0
  W  W5  1  0.40846359  0.22976018  0.55072136  1.0
  S  S6  1  0.77913979  0.77764780  0.77585045  1.0
  S  S7  1  0.21944970  0.22148417  0.21983453  1.0
  S  S8  1  0.27720186  0.86905171  0.62237643  1.0
  S  S9  1  0.62137625  0.27724687  0.87357170  1.0
  S  S10  1  0.87146013  0.62281764  0.27533767  1.0
  S  S11  1  0.72578182  0.12889129  0.37629060  1.0
  S  S12  1  0.37916554  0.72314424  0.12894850  1.0
  S  S13  1  0.12603021  0.37859824  0.72603237  1.0

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