Sc2AsS

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201018 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

Sc2AsS

MP-ID

mp-3201018

Elements

Sites

Density

4.2514

g/cm³

Volume

153.81

Å³

Cell a

6.5594

Cell b

6.5594

Cell c

6.5594

α Angle

131.77

β Angle

131.77

γ Angle

70.59

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

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
18.51	4.7931	18.9	(0,1,0)
18.51	4.7931	18.9	(0,1,-1)
28.86	3.0934	6.3	(2,0,-1)
30.08	2.9707	13.0	(2,1,-1)
33.43	2.6801	100.0	(1,-1,-1)
33.43	2.6801	100.0	(1,-1,1)
33.48	2.6768	99.6	(2,2,-2)
38.48	2.3392	10.2	(2,-1,0)
38.48	2.3392	3.4	(0,1,-2)
45.59	1.9899	3.4	(0,3,-1)
45.59	1.9899	5.6	(0,3,-2)
45.62	1.9886	4.1	(3,2,-2)
48.01	1.8951	67.4	(2,-2,0)
48.04	1.8939	67.3	(1,3,-1)
48.04	1.8939	67.3	(1,3,-3)
51.88	1.7623	1.5	(1,-2,-1)
51.88	1.7623	1.5	(1,-2,2)
56.99	1.6160	1.2	(1,-3,0)
56.99	1.6160	1.2	(1,-3,2)
57.04	1.6145	1.2	(4,2,-3)
57.70	1.5977	1.1	(0,3,0)
57.73	1.5970	3.7	(3,2,-1)
59.79	1.5467	16.7	(0,4,-2)
59.79	1.5467	50.2	(4,0,-2)

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Energy Properties

Formation Energy/atom

-1.85858

eV/atom

Energy/atom

-13.24322

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.2432

eV/atom

Volume/atom

19.23

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

Sc · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2121

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.806%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5292

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.028

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.429

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.500

Related Tasks

Related computation task IDs (1)

aaahadgc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201018

Reference Citation

The crystal structure and related material properties of Sc2AsS were obtained from the Materials Project database (MP-ID: mp-3201018, 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_Sc2AsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55943009
_cell_length_b   6.55943061
_cell_length_c   6.55943011
_cell_angle_alpha   131.76864136
_cell_angle_beta   131.76865245
_cell_angle_gamma   70.59467337
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AsS
_chemical_formula_sum   'Sc4 As2 S2'
_cell_volume   153.81215771
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.75041739  0.75041739  0.00000000  1.0
  Sc  Sc1  1  0.24958261  0.24958261  0.00000000  1.0
  Sc  Sc2  1  0.99958261  0.49958261  0.50000000  1.0
  Sc  Sc3  1  0.50041739  0.00041739  0.50000000  1.0
  As  As4  1  0.50000000  0.50000000  0.00000000  1.0
  As  As5  1  0.25000000  0.75000000  0.50000000  1.0
  S  S6  1  0.00000000  0.00000000  0.00000000  1.0
  S  S7  1  0.75000000  0.25000000  0.50000000  1.0

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