Sc4As3Se

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202857 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Sc4As3Se

MP-ID

mp-3202857

Elements

Sites

Density

4.8820

g/cm³

Volume

164.47

Å³

Cell a

3.8742

Cell b

8.6608

Cell c

10.2451

α Angle

40.50

β Angle

124.51

γ Angle

132.12

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
28.20	3.1643	10.4	(1,-1,0)
28.21	3.1638	10.6	(0,1,-1)
28.21	3.1630	10.5	(0,2,2)
28.22	3.1619	10.4	(1,-2,-3)
32.68	2.7398	100.0	(1,0,-1)
32.69	2.7394	99.9	(1,-3,-2)
32.69	2.7392	100.0	(0,1,3)
46.89	1.9377	34.8	(1,-2,1)
46.89	1.9375	34.8	(1,1,2)
46.90	1.9373	34.5	(0,3,1)
46.90	1.9371	35.0	(2,-3,-3)
46.91	1.9368	34.7	(1,-1,-4)
46.93	1.9362	34.7	(1,-4,-5)
55.62	1.6523	1.8	(2,-1,-1)
55.62	1.6523	1.8	(1,0,3)
55.62	1.6523	1.9	(1,-4,-1)
55.62	1.6523	1.8	(2,-4,-2)
55.63	1.6522	1.9	(1,2,1)
55.63	1.6521	1.9	(1,1,-2)
55.63	1.6520	1.9	(0,0,4)
55.64	1.6518	1.8	(2,-2,-4)
55.65	1.6517	1.9	(1,-5,-4)
55.65	1.6517	1.8	(0,3,5)
55.65	1.6515	1.8	(2,-5,-5)

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Energy Properties

Formation Energy/atom

-1.69174

eV/atom

Energy/atom

-14.69526

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6953

eV/atom

Volume/atom

20.56

Å³

c/a Ratio

2.6445

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

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.968%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4701

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.450

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.500

Related Tasks

Related computation task IDs (1)

aaahafyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202857

Reference Citation

The crystal structure and related material properties of Sc4As3Se were obtained from the Materials Project database (MP-ID: mp-3202857, 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_Sc4As3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87416387
_cell_length_b   8.66080719
_cell_length_c   10.24513794
_cell_angle_alpha   40.50411270
_cell_angle_beta   124.51023191
_cell_angle_gamma   132.11657740
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4As3Se
_chemical_formula_sum   'Sc4 As3 Se1'
_cell_volume   164.47155818
_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
  Sc  Sc0  1  0.49982739  0.39828905  0.28207663  1.0
  Sc  Sc1  1  0.74531157  0.65847331  0.51892914  1.0
  Sc  Sc2  1  0.23337618  0.13770176  0.03150969  1.0
  Sc  Sc3  1  0.01218561  0.91913111  0.76950235  1.0
  As  As4  1  0.87924619  0.28134187  0.65202848  1.0
  As  As5  1  0.36603508  0.77561821  0.14881292  1.0
  As  As6  1  0.62246397  0.02819921  0.40054423  1.0
  Se  Se7  1  0.12262302  0.52813648  0.90055655  1.0

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