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Y3Th2Sn3Cl

High-Entropy Materials HEA

MP-ID: mp-3296042 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula
Y3Th2Sn3Cl
MP-ID
mp-3296042
Elements
4
Sites
18
Density
7.5851
g/cm³
Volume
491.42
ų
Cell a
9.2840
Å
Cell b
9.2840
Å
Cell c
6.5834
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
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)
2θd (Å)Ihkl
11.00 8.0402 20.6 (1,0,-1,0)
11.00 8.0402 10.3 (1,-1,0,0)
19.12 4.6420 14.3 (2,-1,-1,0)
22.11 4.0201 3.8 (2,0,-2,0)
23.45 3.7938 2.7 (2,-1,-1,1)
27.09 3.2917 1.3 (0,0,0,2)
29.32 3.0463 9.7 (1,0,-1,2)
29.39 3.0389 14.0 (3,-1,-2,0)
29.39 3.0389 2.8 (3,-2,-1,0)
32.45 2.7592 33.2 (3,-1,-2,1)
33.37 2.6851 100.0 (2,-1,-1,2)
33.43 2.6801 46.0 (3,0,-3,0)
33.43 2.6801 23.0 (3,-3,0,0)
35.24 2.5469 9.3 (2,0,-2,2)
38.80 2.3210 5.0 (4,-2,-2,0)
40.40 2.2329 2.6 (3,-1,-2,2)
40.45 2.2300 2.7 (3,1,-4,0)
40.45 2.2300 2.7 (4,-1,-3,0)
41.24 2.1890 2.1 (4,-2,-2,1)
42.82 2.1121 10.0 (4,-1,-3,1)
47.96 1.8969 28.5 (4,-2,-2,2)
49.36 1.8462 2.7 (4,-1,-3,2)
51.36 1.7791 9.1 (3,-1,-2,3)
51.45 1.7762 1.7 (3,2,-5,1)
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Energy Properties

Formation Energy/atom
-1.04976
eV/atom
Energy/atom
-33.08113
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.0811
eV/atom
Volume/atom
27.30
ų
c/a Ratio
0.7091

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.1505
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000310
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
1.0927
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.757%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6097
smaller = more stable mixing
VEC
3.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.537
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)
aaahfnuw

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3296042
Reference Citation

The crystal structure and related material properties of Y3Th2Sn3Cl were obtained from the Materials Project database (MP-ID: mp-3296042, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Y3Th2Sn3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.28404328
_cell_length_b   9.28404366
_cell_length_c   6.58339590
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999155
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Th2Sn3Cl
_chemical_formula_sum   'Y6 Th4 Sn6 Cl2'
_cell_volume   491.42242641
_cell_formula_units_Z   2
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
  Y  Y0  1  0.73397680  1.00000000  0.75000000  1.0
  Y  Y1  1  0.73397680  0.73397680  0.25000000  1.0
  Y  Y2  1  0.00000000  0.26602320  0.25000000  1.0
  Y  Y3  1  1.00000000  0.73397680  0.75000000  1.0
  Y  Y4  1  0.26602320  0.26602320  0.75000000  1.0
  Y  Y5  1  0.26602320  0.00000000  0.25000000  1.0
  Th  Th6  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th7  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th8  1  0.66666700  0.33333300  0.50000000  1.0
  Th  Th9  1  0.33333300  0.66666700  0.00000000  1.0
  Sn  Sn10  1  0.61665115  0.61665115  0.75000000  1.0
  Sn  Sn11  1  0.00000000  0.61665115  0.25000000  1.0
  Sn  Sn12  1  0.61665115  0.00000000  0.25000000  1.0
  Sn  Sn13  1  0.38334885  0.00000000  0.75000000  1.0
  Sn  Sn14  1  0.00000000  0.38334885  0.75000000  1.0
  Sn  Sn15  1  0.38334885  0.38334885  0.25000000  1.0
  Cl  Cl16  1  0.00000000  0.00000000  0.50000000  1.0
  Cl  Cl17  1  0.00000000  0.00000000  0.00000000  1.0
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