Tc4(As2S)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203462 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Tc4(As2S)3

MP-ID

mp-3203462

Elements

Sites

Density

6.3744

g/cm³

Volume

244.28

Å³

Cell a

7.0262

Cell b

7.0262

Cell c

7.0262

α Angle

59.82

β Angle

59.82

γ Angle

59.82

Space Group

R3m

Point Group

Crystal System

Trigonal

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
15.42	5.7446	23.1	(1,1,1)
15.48	5.7240	68.3	(1,0,0)
17.88	4.9615	20.2	(1,1,0)
25.35	3.5131	5.8	(2,1,1)
25.42	3.5036	11.5	(1,0,-1)
25.42	3.5036	5.8	(0,1,-1)
29.81	2.9971	7.9	(2,2,1)
29.87	2.9912	29.4	(2,1,0)
29.90	2.9883	16.2	(1,1,-1)
31.14	2.8723	3.4	(2,2,2)
31.25	2.8620	4.2	(2,0,0)
31.25	2.8620	2.1	(0,0,2)
36.21	2.4808	100.0	(2,2,0)
39.50	2.2814	9.6	(3,2,2)
39.57	2.2775	17.5	(3,1,1)
39.64	2.2736	16.6	(2,0,-1)
40.62	2.2213	2.0	(3,2,1)
40.71	2.2165	1.2	(2,1,-1)
44.64	2.0301	20.5	(3,3,2)
44.76	2.0246	35.2	(3,1,0)
44.81	2.0228	16.2	(2,-1,-1)
47.48	1.9149	5.4	(3,3,3)
47.56	1.9118	10.7	(3,3,1)
47.62	1.9095	21.7	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.46487

eV/atom

Energy/atom

-17.09610

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0961

eV/atom

Volume/atom

18.79

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

As · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0579

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7954

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.166%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2470

smaller = more stable mixing

VEC

4.308

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9629

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.409

Family

As-rich Multi-Component

Matrix Element

As · 0.462

Related Tasks

Related computation task IDs (1)

aaahagwc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203462

Reference Citation

The crystal structure and related material properties of Tc4(As2S)3 were obtained from the Materials Project database (MP-ID: mp-3203462, 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_Tc4(As2S)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02619331
_cell_length_b   7.02619351
_cell_length_c   7.02619320
_cell_angle_alpha   59.82175323
_cell_angle_beta   59.82175625
_cell_angle_gamma   59.82175455
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc4(As2S)3
_chemical_formula_sum   'Tc4 As6 S3'
_cell_volume   244.27817641
_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  0.40129891  0.40129891  0.40129891  1.0
  Tc  Tc1  1  0.39900486  0.79487725  0.39900486  1.0
  Tc  Tc2  1  0.79487725  0.39900486  0.39900486  1.0
  Tc  Tc3  1  0.39900486  0.39900486  0.79487725  1.0
  As  As4  1  0.00024081  0.00024081  0.00024081  1.0
  As  As5  1  0.14229556  0.14229556  0.14229556  1.0
  As  As6  1  0.14285684  0.56933841  0.14285684  1.0
  As  As7  1  0.56933841  0.14285684  0.14285684  1.0
  As  As8  1  0.14285684  0.14285684  0.56933841  1.0
  As  As9  1  0.63826423  0.63826423  0.63826423  1.0
  S  S10  1  0.63041011  0.10914322  0.63041011  1.0
  S  S11  1  0.10914322  0.63041011  0.63041011  1.0
  S  S12  1  0.63041011  0.63041011  0.10914322  1.0

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