Sc2AsSe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201611 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Sc2AsSe

MP-ID

mp-3201611

Elements

Sites

Density

4.9156

g/cm³

Volume

82.36

Å³

Cell a

6.7444

Cell b

6.7444

Cell c

6.7444

α Angle

33.31

β Angle

33.31

γ Angle

33.31

Space Group

R-3m

Point Group

-3m

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
28.04	3.1822	5.7	(2,2,2)
28.25	3.1590	5.3	(0,1,1)
28.25	3.1590	10.7	(1,1,0)
32.67	2.7408	100.0	(2,1,1)
32.67	2.7408	50.0	(1,1,2)
46.74	1.9433	52.0	(3,3,2)
47.02	1.9328	17.4	(1,-1,0)
47.02	1.9328	34.7	(1,0,-1)
55.40	1.6585	2.1	(4,3,3)
55.40	1.6585	1.0	(3,3,4)
55.64	1.6519	2.9	(3,2,1)
55.64	1.6519	1.9	(2,1,3)
55.76	1.6487	1.8	(2,0,0)
57.96	1.5911	8.6	(4,4,4)
58.43	1.5795	26.3	(2,2,0)
68.47	1.3704	5.3	(4,2,2)
68.47	1.3704	5.3	(2,4,2)
68.47	1.3704	5.3	(2,2,4)
75.85	1.2543	1.6	(2,1,-1)
77.74	1.2284	3.6	(5,4,3)
77.74	1.2284	10.7	(5,3,4)
77.74	1.2284	7.1	(4,3,5)
78.15	1.2230	3.6	(3,0,1)
78.15	1.2230	7.3	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.75070

eV/atom

Energy/atom

-14.70471

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7047

eV/atom

Volume/atom

20.59

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.968%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5192

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

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)

aaahaecx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201611

Reference Citation

The crystal structure and related material properties of Sc2AsSe were obtained from the Materials Project database (MP-ID: mp-3201611, 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_Sc2AsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74435391
_cell_length_b   6.74435368
_cell_length_c   6.74435274
_cell_angle_alpha   33.30573143
_cell_angle_beta   33.30573372
_cell_angle_gamma   33.30573708
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AsSe
_chemical_formula_sum   'Sc2 As1 Se1'
_cell_volume   82.35651259
_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  0.25472217  0.25472217  0.25472217  1.0
  Sc  Sc1  1  0.74527783  0.74527783  0.74527783  1.0
  As  As2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.50000000  0.50000000  0.50000000  1.0

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