Sc2SCl2
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3201707 · Space group: P-3m1 (#164)
Basic Information
Formula
Sc2SCl2
MP-ID
mp-3201707
Elements
3
Sites
5
Density
2.6150
g/cm³
Volume
122.48
ų
Cell a
3.6806
Å
Cell b
3.6806
Å
Cell c
10.4402
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.47 | 10.4402 | 100.0 | (0,0,0,1) |
| 16.99 | 5.2201 | 5.4 | (0,0,0,2) |
| 27.99 | 3.1875 | 2.0 | (1,-1,0,0) |
| 27.99 | 3.1875 | 4.0 | (1,0,-1,0) |
| 32.92 | 2.7204 | 34.4 | (1,-1,0,2) |
| 32.92 | 2.7204 | 17.2 | (1,0,-1,2) |
| 38.29 | 2.3505 | 25.7 | (1,0,-1,3) |
| 43.33 | 2.0880 | 1.4 | (0,0,0,5) |
| 44.88 | 2.0194 | 7.9 | (1,0,-1,4) |
| 49.53 | 1.8403 | 17.6 | (2,-1,-1,0) |
| 50.35 | 1.8124 | 5.7 | (2,-1,-1,1) |
| 52.38 | 1.7466 | 4.5 | (1,-1,0,5) |
| 52.38 | 1.7466 | 9.0 | (1,0,-1,5) |
| 60.76 | 1.5243 | 4.8 | (2,-2,0,2) |
| 60.76 | 1.5243 | 2.4 | (2,0,-2,2) |
| 62.25 | 1.4915 | 2.4 | (0,0,0,7) |
| 64.29 | 1.4490 | 4.7 | (2,0,-2,3) |
| 67.89 | 1.3806 | 1.3 | (2,-1,-1,5) |
| 69.05 | 1.3602 | 1.3 | (2,-2,0,4) |
| 74.97 | 1.2669 | 2.8 | (2,-2,0,5) |
| 74.97 | 1.2669 | 1.4 | (2,0,-2,5) |
| 82.10 | 1.1739 | 2.9 | (3,-2,-1,2) |
| 82.10 | 1.1739 | 2.9 | (3,-1,-2,2) |
| 83.42 | 1.1587 | 4.1 | (2,-1,-1,7) |
Energy Properties
Formation Energy/atom
-2.14354
eV/atom
Energy/atom
-10.77072
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.7707
eV/atom
Volume/atom
24.50
ų
c/a Ratio
2.8366
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
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
0.2297
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.847%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8151
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-33.298
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.388
Family
Sc-rich Multi-Component
Matrix Element
Sc · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3201707
Reference Citation
The crystal structure and related material properties of Sc2SCl2 were obtained from the Materials Project database (MP-ID: mp-3201707, 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_Sc2SCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68057953
_cell_length_b 3.68057982
_cell_length_c 10.44017370
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000636
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2SCl2
_chemical_formula_sum 'Sc2 S1 Cl2'
_cell_volume 122.48157842
_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 0.63165533 1.0
Sc Sc1 1 0.33333300 0.66666700 0.36834467 1.0
S S2 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl3 1 0.66666700 0.33333300 0.21775947 1.0
Cl Cl4 1 0.33333300 0.66666700 0.78224053 1.0
