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Dy3Lu2Sn3Cl

High-Entropy Materials HEA

MP-ID: mp-3295936 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Dy3Lu2Sn3Cl
MP-ID
mp-3295936
Elements
4
Sites
18
Density
9.0214
g/cm³
Volume
452.44
ų
Cell a
8.9753
Å
Cell b
8.9753
Å
Cell c
6.4854
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
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.38 7.7728 10.7 (1,0,-1,0)
11.38 7.7728 5.3 (0,1,-1,0)
22.88 3.8864 3.7 (2,0,-2,0)
22.88 3.8864 3.7 (2,-2,0,0)
22.88 3.8864 3.7 (0,2,-2,0)
24.12 3.6903 2.6 (2,-1,-1,1)
24.12 3.6903 2.6 (1,1,-2,1)
24.12 3.6903 2.6 (1,-2,1,1)
27.51 3.2427 34.8 (0,0,0,2)
29.86 2.9927 32.6 (1,0,-1,2)
30.43 2.9379 10.0 (3,-1,-2,0)
30.43 2.9379 10.0 (3,-2,-1,0)
30.43 2.9379 10.0 (2,1,-3,0)
30.43 2.9379 10.0 (1,2,-3,0)
30.43 2.9379 10.0 (2,-3,1,0)
30.43 2.9379 10.0 (1,-3,2,0)
33.49 2.6761 37.8 (3,-1,-2,1)
33.49 2.6761 75.7 (3,-2,-1,1)
33.49 2.6761 75.7 (2,-3,1,1)
33.49 2.6761 37.8 (1,-3,2,1)
34.11 2.6283 100.0 (2,-1,-1,2)
34.11 2.6283 100.0 (1,1,-2,2)
34.11 2.6283 100.0 (1,-2,1,2)
34.62 2.5910 65.8 (3,0,-3,0)
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Energy Properties

Formation Energy/atom
-1.11850
eV/atom
Energy/atom
-29.17363
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.1736
eV/atom
Volume/atom
25.14
ų
c/a Ratio
0.7226

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.9864
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.006600
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.333
Element Family
Lanthanide
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
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
0.6142
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3295936
Reference Citation

The crystal structure and related material properties of Dy3Lu2Sn3Cl were obtained from the Materials Project database (MP-ID: mp-3295936, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Dy3Lu2Sn3Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97529789
_cell_length_b   8.97528560
_cell_length_c   6.48536660
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000465
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Lu2Sn3Cl
_chemical_formula_sum   'Dy6 Lu4 Sn6 Cl2'
_cell_volume   452.44135101
_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
  Dy  Dy0  1  0.73664708  0.00000229  0.75000000  1.0
  Dy  Dy1  1  0.73664503  0.73664579  0.25000000  1.0
  Dy  Dy2  1  0.00000178  0.26335433  0.25000000  1.0
  Dy  Dy3  1  0.99999822  0.73664567  0.75000000  1.0
  Dy  Dy4  1  0.26335497  0.26335421  0.75000000  1.0
  Dy  Dy5  1  0.26335292  0.99999771  0.25000000  1.0
  Lu  Lu6  1  0.66666994  0.33335101  0.00000179  1.0
  Lu  Lu7  1  0.33333006  0.66664899  0.50000179  1.0
  Lu  Lu8  1  0.66666994  0.33335101  0.49999821  1.0
  Lu  Lu9  1  0.33333006  0.66664899  0.99999821  1.0
  Sn  Sn10  1  0.60852554  0.60852533  0.75000000  1.0
  Sn  Sn11  1  0.00000362  0.60852937  0.25000000  1.0
  Sn  Sn12  1  0.60852361  0.99999758  0.25000000  1.0
  Sn  Sn13  1  0.39147639  0.00000242  0.75000000  1.0
  Sn  Sn14  1  0.99999638  0.39147063  0.75000000  1.0
  Sn  Sn15  1  0.39147446  0.39147467  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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