Basic Information
Formula
Sc4C2Cl3
MP-ID
mp-3293400
Elements
3
Sites
36
Density
3.3550
g/cm³
Volume
614.14
ų
Cell a
3.4105
Å
Cell b
9.7980
Å
Cell c
18.3788
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 9.62 | 9.1894 | 20.1 | (0,0,2) |
| 10.23 | 8.6460 | 11.8 | (0,1,1) |
| 13.21 | 6.7027 | 6.4 | (0,1,2) |
| 17.07 | 5.1945 | 1.6 | (0,1,3) |
| 19.32 | 4.5947 | 1.7 | (0,0,4) |
| 21.36 | 4.1600 | 4.8 | (0,1,4) |
| 23.25 | 3.8261 | 3.7 | (0,2,3) |
| 28.13 | 3.1726 | 7.1 | (1,1,1) |
| 29.38 | 3.0396 | 6.2 | (1,1,2) |
| 29.99 | 2.9798 | 2.6 | (1,0,3) |
| 30.58 | 2.9236 | 1.1 | (0,1,6) |
| 31.03 | 2.8820 | 3.5 | (0,3,3) |
| 31.97 | 2.7990 | 4.3 | (1,2,0) |
| 33.47 | 2.6776 | 30.9 | (1,2,2) |
| 33.67 | 2.6620 | 3.9 | (0,3,4) |
| 33.99 | 2.6374 | 1.0 | (1,1,4) |
| 35.39 | 2.5361 | 3.0 | (0,1,7) |
| 35.92 | 2.5001 | 100.0 | (1,0,5) |
| 36.69 | 2.4495 | 55.6 | (0,4,0) |
| 37.11 | 2.4225 | 2.4 | (1,1,5) |
| 38.48 | 2.3396 | 4.7 | (1,3,1) |
| 38.92 | 2.3142 | 28.3 | (0,2,7) |
| 39.21 | 2.2974 | 2.5 | (0,0,8) |
| 39.44 | 2.2848 | 8.5 | (1,3,2) |
Energy Properties
Formation Energy/atom
-1.59440
eV/atom
Energy/atom
-10.92171
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.9217
eV/atom
Volume/atom
17.06
ų
c/a Ratio
5.3890
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0033
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.222
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
0.3649
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
29.697%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8046
smaller = more stable mixing
VEC
3.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.406
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293400
Reference Citation
The crystal structure and related material properties of Sc4C2Cl3 were obtained from the Materials Project database (MP-ID: mp-3293400, 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_Sc4C2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41045938
_cell_length_b 9.79794592
_cell_length_c 18.37880493
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4C2Cl3
_chemical_formula_sum 'Sc16 C8 Cl12'
_cell_volume 614.13689199
_cell_formula_units_Z 4
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 0.25000000 0.86926126 0.57675011 1.0
Sc Sc1 1 0.75000000 0.13073874 0.42324989 1.0
Sc Sc2 1 0.75000000 0.63073874 0.07675011 1.0
Sc Sc3 1 0.25000000 0.36926126 0.92324989 1.0
Sc Sc4 1 0.25000000 0.87403581 0.74342687 1.0
Sc Sc5 1 0.75000000 0.12596419 0.25657313 1.0
Sc Sc6 1 0.75000000 0.62596419 0.24342687 1.0
Sc Sc7 1 0.25000000 0.37403581 0.75657313 1.0
Sc Sc8 1 0.25000000 0.86231828 0.16704378 1.0
Sc Sc9 1 0.75000000 0.13768172 0.83295622 1.0
Sc Sc10 1 0.75000000 0.63768172 0.66704378 1.0
Sc Sc11 1 0.25000000 0.36231828 0.33295622 1.0
Sc Sc12 1 0.25000000 0.89062300 0.33069847 1.0
Sc Sc13 1 0.75000000 0.10937700 0.66930153 1.0
Sc Sc14 1 0.75000000 0.60937700 0.83069847 1.0
Sc Sc15 1 0.25000000 0.39062300 0.16930153 1.0
C C16 1 0.25000000 0.62338064 0.75076820 1.0
C C17 1 0.75000000 0.37661936 0.24923180 1.0
C C18 1 0.75000000 0.87661936 0.25076820 1.0
C C19 1 0.25000000 0.12338064 0.74923180 1.0
C C20 1 0.25000000 0.62523150 0.15382875 1.0
C C21 1 0.75000000 0.37476850 0.84617125 1.0
C C22 1 0.75000000 0.87476850 0.65382875 1.0
C C23 1 0.25000000 0.12523150 0.34617125 1.0
Cl Cl24 1 0.25000000 0.61944063 0.55676483 1.0
Cl Cl25 1 0.75000000 0.38055937 0.44323517 1.0
Cl Cl26 1 0.75000000 0.88055937 0.05676483 1.0
Cl Cl27 1 0.25000000 0.11944063 0.94323517 1.0
Cl Cl28 1 0.25000000 0.62832673 0.95394347 1.0
Cl Cl29 1 0.75000000 0.37167327 0.04605653 1.0
Cl Cl30 1 0.75000000 0.87167327 0.45394347 1.0
Cl Cl31 1 0.25000000 0.12832673 0.54605653 1.0
Cl Cl32 1 0.25000000 0.62865327 0.35394383 1.0
Cl Cl33 1 0.75000000 0.37134673 0.64605617 1.0
Cl Cl34 1 0.75000000 0.87134673 0.85394383 1.0
Cl Cl35 1 0.25000000 0.12865327 0.14605617 1.0
