Sm4C2Cl3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294992 · Space group: Pnma (#62)
Basic Information
Formula
Sm4C2Cl3
MP-ID
mp-3294992
Elements
3
Sites
36
Density
5.9795
g/cm³
Volume
812.92
ų
Cell a
3.7322
Å
Cell b
10.8206
Å
Cell c
20.1293
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 |
|---|---|---|---|
| 8.79 | 10.0646 | 65.5 | (0,0,2) |
| 9.28 | 9.5308 | 29.3 | (0,1,1) |
| 12.01 | 7.3696 | 21.9 | (0,1,2) |
| 16.97 | 5.2249 | 1.5 | (0,2,1) |
| 17.62 | 5.0323 | 1.6 | (0,0,4) |
| 19.45 | 4.5630 | 7.6 | (0,1,4) |
| 21.09 | 4.2117 | 1.3 | (0,2,3) |
| 24.25 | 3.6697 | 1.1 | (1,0,1) |
| 25.08 | 3.5503 | 3.5 | (0,3,1) |
| 25.63 | 3.4753 | 10.4 | (1,1,1) |
| 26.78 | 3.3296 | 5.6 | (1,1,2) |
| 27.62 | 3.2298 | 53.7 | (0,2,5) |
| 27.84 | 3.2044 | 2.0 | (0,1,6) |
| 28.09 | 3.1769 | 2.8 | (0,3,3) |
| 29.07 | 3.0721 | 65.3 | (1,2,0) |
| 29.41 | 3.0370 | 2.5 | (1,2,1) |
| 30.42 | 2.9383 | 30.3 | (1,2,2) |
| 30.49 | 2.9316 | 2.7 | (0,3,4) |
| 30.95 | 2.8889 | 3.6 | (1,1,4) |
| 31.37 | 2.8512 | 1.8 | (0,2,6) |
| 32.21 | 2.7792 | 3.9 | (0,1,7) |
| 32.72 | 2.7370 | 100.0 | (1,0,5) |
| 33.12 | 2.7052 | 51.9 | (0,4,0) |
| 33.35 | 2.6864 | 1.1 | (0,3,5) |
Energy Properties
Formation Energy/atom
-1.51922
eV/atom
Energy/atom
-18.99516
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.9952
eV/atom
Volume/atom
22.58
ų
c/a Ratio
5.3934
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
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
Sm · 0.444
Element Family
Lanthanide
Solute Fraction
0.556
Interstitial Fraction
0.222
High-Entropy Alloy Features
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.846%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8957
smaller = more stable mixing
VEC
5.222
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.434
Family
Sm-rich Multi-Component
Matrix Element
Sm · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294992
Reference Citation
The crystal structure and related material properties of Sm4C2Cl3 were obtained from the Materials Project database (MP-ID: mp-3294992, 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_Sm4C2Cl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73220674
_cell_length_b 10.82060339
_cell_length_c 20.12928985
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm4C2Cl3
_chemical_formula_sum 'Sm16 C8 Cl12'
_cell_volume 812.91591277
_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
Sm Sm0 1 0.25000000 0.14037411 0.57194267 1.0
Sm Sm1 1 0.25000000 0.64037411 0.92805733 1.0
Sm Sm2 1 0.75000000 0.85962589 0.42805733 1.0
Sm Sm3 1 0.75000000 0.35962589 0.07194267 1.0
Sm Sm4 1 0.25000000 0.63674165 0.75555400 1.0
Sm Sm5 1 0.25000000 0.13674165 0.74444600 1.0
Sm Sm6 1 0.75000000 0.36325835 0.24444600 1.0
Sm Sm7 1 0.75000000 0.86325835 0.25555400 1.0
Sm Sm8 1 0.25000000 0.10216514 0.33395436 1.0
Sm Sm9 1 0.25000000 0.60216514 0.16604564 1.0
Sm Sm10 1 0.75000000 0.89783486 0.66604564 1.0
Sm Sm11 1 0.75000000 0.39783486 0.83395436 1.0
Sm Sm12 1 0.25000000 0.12303932 0.16423567 1.0
Sm Sm13 1 0.25000000 0.62303932 0.33576433 1.0
Sm Sm14 1 0.75000000 0.87696068 0.83576433 1.0
Sm Sm15 1 0.75000000 0.37696068 0.66423567 1.0
C C16 1 0.25000000 0.86358011 0.34867823 1.0
C C17 1 0.25000000 0.36358011 0.15132177 1.0
C C18 1 0.75000000 0.13641989 0.65132177 1.0
C C19 1 0.75000000 0.63641989 0.84867823 1.0
C C20 1 0.25000000 0.38785268 0.75106589 1.0
C C21 1 0.25000000 0.88785268 0.74893411 1.0
C C22 1 0.75000000 0.61214732 0.24893411 1.0
C C23 1 0.75000000 0.11214732 0.25106589 1.0
Cl Cl24 1 0.25000000 0.37940997 0.95300731 1.0
Cl Cl25 1 0.25000000 0.87940997 0.54699269 1.0
Cl Cl26 1 0.75000000 0.62059003 0.04699269 1.0
Cl Cl27 1 0.75000000 0.12059003 0.45300731 1.0
Cl Cl28 1 0.25000000 0.88813230 0.94501648 1.0
Cl Cl29 1 0.25000000 0.38813230 0.55498352 1.0
Cl Cl30 1 0.75000000 0.11186770 0.05498352 1.0
Cl Cl31 1 0.75000000 0.61186770 0.44501648 1.0
Cl Cl32 1 0.25000000 0.36156989 0.35462382 1.0
Cl Cl33 1 0.25000000 0.86156989 0.14537618 1.0
Cl Cl34 1 0.75000000 0.63843011 0.64537618 1.0
Cl Cl35 1 0.75000000 0.13843011 0.85462382 1.0
