Sc3As2Se

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200814 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Sc3As2Se

MP-ID

mp-3200814

Elements

Sites

Density

4.8997

g/cm³

Volume

123.25

Å³

Cell a

6.7136

Cell b

6.7136

Cell c

6.7136

α Angle

146.48

β Angle

131.89

γ Angle

59.90

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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	3.1642	10.7	(2,1,-1)
28.24	3.1606	10.5	(1,-1,0)
32.68	2.7399	100.0	(1,2,-1)
32.73	2.7364	50.1	(1,-1,1)
46.85	1.9390	17.2	(3,3,-3)
46.93	1.9361	52.2	(2,1,0)
46.93	1.9361	17.4	(1,2,-3)
46.94	1.9358	17.5	(1,-1,-1)
55.61	1.6528	2.9	(3,3,-2)
55.66	1.6513	1.8	(0,3,-1)
55.66	1.6513	1.8	(3,0,-2)
55.68	1.6507	1.8	(3,0,0)
55.70	1.6502	1.8	(2,-2,1)
58.32	1.5821	8.7	(4,2,-2)
58.32	1.5821	8.7	(2,4,-4)
58.40	1.5803	17.7	(2,-2,0)
68.49	1.3699	5.3	(2,4,-2)
68.49	1.3699	5.3	(4,2,-4)
68.59	1.3682	5.3	(2,-2,2)
75.68	1.2567	1.3	(1,5,-4)
77.91	1.2261	3.5	(4,5,-4)
77.91	1.2261	3.5	(5,4,-5)
78.00	1.2250	7.2	(3,3,-1)
78.00	1.2250	7.2	(5,1,-3)

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Energy Properties

Formation Energy/atom

-1.71565

eV/atom

Energy/atom

-14.70266

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7027

eV/atom

Volume/atom

20.54

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

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

0.4875

smaller = more stable mixing

VEC

3.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.438

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.500

Related Tasks

Related computation task IDs (1)

aaahacyg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200814

Reference Citation

The crystal structure and related material properties of Sc3As2Se were obtained from the Materials Project database (MP-ID: mp-3200814, 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_Sc3As2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71362104
_cell_length_b   6.71362135
_cell_length_c   6.71362073
_cell_angle_alpha   146.48374095
_cell_angle_beta   131.89367091
_cell_angle_gamma   59.90206777
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3As2Se
_chemical_formula_sum   'Sc3 As2 Se1'
_cell_volume   123.24959271
_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  0.50000000  0.00000000  0.50000000  1.0
  Sc  Sc1  1  0.17377269  0.67377269  0.50000000  1.0
  Sc  Sc2  1  0.82622731  0.32622731  0.50000000  1.0
  As  As3  1  0.66478034  0.66478034  1.00000000  1.0
  As  As4  1  0.33521966  0.33521966  0.00000000  1.0
  Se  Se5  1  0.00000000  0.00000000  0.00000000  1.0

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