Sc2AsCl2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201557 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Sc2AsCl2

MP-ID

mp-3201557

Elements

Sites

Density

2.9259

g/cm³

Volume

133.79

Å³

Cell a

3.7699

Cell b

3.7699

Cell c

10.8705

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
8.13	10.8705	100.0	(0,0,0,1)
28.55	3.1268	6.8	(1,0,-1,1)
31.98	2.7987	13.2	(1,-1,0,2)
31.98	2.7987	26.3	(1,0,-1,2)
37.06	2.4255	6.3	(1,-1,0,3)
37.06	2.4255	12.5	(1,0,-1,3)
43.32	2.0887	6.2	(1,0,-1,4)
43.32	2.0887	3.1	(0,1,-1,4)
48.28	1.8849	4.5	(2,-1,-1,0)
48.28	1.8849	8.9	(1,1,-2,0)
49.05	1.8572	2.3	(2,-1,-1,1)
49.05	1.8572	2.3	(1,-2,1,1)
49.05	1.8572	2.3	(1,1,-2,1)
50.43	1.8096	7.3	(1,0,-1,5)
50.43	1.8096	3.6	(0,1,-1,5)
59.09	1.5634	2.0	(2,-2,0,2)
59.09	1.5634	2.0	(2,0,-2,2)
59.09	1.5634	2.0	(0,2,-2,2)
59.53	1.5529	2.2	(0,0,0,7)
62.39	1.4883	1.2	(2,-2,0,3)
62.39	1.4883	1.2	(2,0,-2,3)
62.39	1.4883	1.2	(0,2,-2,3)
72.39	1.3054	1.2	(2,-2,0,5)
72.39	1.3054	1.2	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

-1.95359

eV/atom

Energy/atom

-11.91547

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.9155

eV/atom

Volume/atom

26.76

Å³

c/a Ratio

2.8835

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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 · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.266%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8056

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.388

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.400

Related Tasks

Related computation task IDs (1)

aaahaeav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201557

Reference Citation

The crystal structure and related material properties of Sc2AsCl2 were obtained from the Materials Project database (MP-ID: mp-3201557, 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_Sc2AsCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76984736
_cell_length_b   3.76984662
_cell_length_c   10.87049880
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001512
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AsCl2
_chemical_formula_sum   'Sc2 As1 Cl2'
_cell_volume   133.79118000
_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  0.66666700  0.33333300  0.63980800  1.0
  Sc  Sc1  1  0.33333300  0.66666700  0.36019200  1.0
  As  As2  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl3  1  0.66666700  0.33333300  0.21958657  1.0
  Cl  Cl4  1  0.33333300  0.66666700  0.78041343  1.0

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