Basic Information
Formula
Tm5Sn3Cl
MP-ID
mp-3295915
Elements
3
Sites
18
Density
9.2402
g/cm³
Volume
444.33
ų
Cell a
8.9201
Å
Cell b
8.9201
Å
Cell c
6.4482
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)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.45 | 7.7250 | 3.3 | (1,0,-1,0) |
| 23.03 | 3.8625 | 4.3 | (2,0,-2,0) |
| 24.26 | 3.6681 | 3.5 | (2,-1,-1,1) |
| 27.67 | 3.2241 | 13.4 | (0,0,0,2) |
| 30.03 | 2.9754 | 11.4 | (1,0,-1,2) |
| 30.62 | 2.9198 | 10.1 | (3,-1,-2,0) |
| 30.62 | 2.9198 | 10.1 | (3,-2,-1,0) |
| 33.70 | 2.6598 | 80.5 | (3,-1,-2,1) |
| 34.32 | 2.6129 | 100.0 | (2,-1,-1,2) |
| 34.84 | 2.5750 | 66.9 | (3,0,-3,0) |
| 36.30 | 2.4751 | 3.0 | (2,0,-2,2) |
| 44.56 | 2.0332 | 14.1 | (4,-1,-3,1) |
| 45.06 | 2.0120 | 1.3 | (3,0,-3,2) |
| 47.05 | 1.9313 | 2.4 | (4,0,-4,0) |
| 49.71 | 1.8341 | 24.9 | (4,-2,-2,2) |
| 51.19 | 1.7844 | 3.6 | (4,-1,-3,2) |
| 52.89 | 1.7310 | 22.8 | (3,-1,-2,3) |
| 53.63 | 1.7089 | 14.6 | (5,-2,-3,1) |
| 54.43 | 1.6857 | 6.4 | (5,-1,-4,0) |
| 55.46 | 1.6568 | 8.5 | (4,0,-4,2) |
| 55.46 | 1.6568 | 4.3 | (4,-4,0,2) |
| 57.14 | 1.6120 | 11.3 | (0,0,0,4) |
| 59.52 | 1.5531 | 1.4 | (5,-2,-3,2) |
| 59.86 | 1.5450 | 1.3 | (5,0,-5,0) |
Energy Properties
Formation Energy/atom
-1.08598
eV/atom
Energy/atom
-29.53001
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.5300
eV/atom
Volume/atom
24.68
ų
c/a Ratio
0.7229
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3969
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.003140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tm · 0.556
Element Family
Lanthanide
Solute Fraction
0.444
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.784%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6098
smaller = more stable mixing
VEC
9.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295915
Reference Citation
The crystal structure and related material properties of Tm5Sn3Cl were obtained from the Materials Project database (MP-ID: mp-3295915, 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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Tm5Sn3Cl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.92008324
_cell_length_b 8.92008306
_cell_length_c 6.44815893
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Sn3Cl
_chemical_formula_sum 'Tm10 Sn6 Cl2'
_cell_volume 444.32851306
_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
Tm Tm0 1 0.66666700 0.33333300 0.00000000 1.0
Tm Tm1 1 0.33333300 0.66666700 0.50000000 1.0
Tm Tm2 1 0.66666700 0.33333300 0.50000000 1.0
Tm Tm3 1 0.33333300 0.66666700 0.00000000 1.0
Tm Tm4 1 0.73724019 0.00000000 0.75000000 1.0
Tm Tm5 1 0.73724019 0.73724019 0.25000000 1.0
Tm Tm6 1 1.00000000 0.26275981 0.25000000 1.0
Tm Tm7 1 0.00000000 0.73724019 0.75000000 1.0
Tm Tm8 1 0.26275981 0.26275981 0.75000000 1.0
Tm Tm9 1 0.26275981 1.00000000 0.25000000 1.0
Sn Sn10 1 0.61052287 0.61052287 0.75000000 1.0
Sn Sn11 1 0.00000000 0.61052287 0.25000000 1.0
Sn Sn12 1 0.61052287 0.00000000 0.25000000 1.0
Sn Sn13 1 0.38947713 1.00000000 0.75000000 1.0
Sn Sn14 1 1.00000000 0.38947713 0.75000000 1.0
Sn Sn15 1 0.38947713 0.38947713 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
