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Li2Dy3(CuSi2)2

High-Entropy Materials HEA

MP-ID: mp-3245346 · Space group: Imm2 (#44)

Basic Information

Formula
Li2Dy3(CuSi2)2
MP-ID
mp-3245346
Elements
4
Sites
11
Density
6.5074
g/cm³
Volume
189.04
ų
Cell a
7.9518
Å
Cell b
7.9518
Å
Cell c
7.9518
Å
α Angle
149.68
°
β Angle
131.37
°
γ Angle
58.39
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.75 6.9417 3.1 (1,1,-1)
14.96 5.9226 7.9 (1,0,0)
22.32 3.9839 39.6 (0,1,0)
23.54 3.7793 51.4 (2,1,-1)
25.37 3.5106 12.5 (1,-1,0)
25.67 3.4708 2.4 (2,2,-2)
27.24 3.2741 27.2 (1,-1,1)
28.49 3.1328 24.3 (2,0,-1)
30.18 2.9613 2.2 (2,0,0)
30.18 2.9613 2.2 (0,2,-2)
35.10 2.5563 31.6 (3,2,-2)
35.49 2.5295 41.0 (2,-1,0)
35.49 2.5295 41.0 (1,0,1)
36.40 2.4682 100.0 (3,1,-2)
37.77 2.3817 2.3 (3,1,-1)
38.92 2.3139 11.8 (3,3,-3)
39.00 2.3093 2.4 (2,3,-2)
40.10 2.2485 2.9 (3,0,-1)
40.10 2.2485 8.7 (0,3,-2)
43.52 2.0794 27.3 (1,-1,-1)
45.97 1.9742 26.2 (3,0,0)
47.04 1.9320 2.0 (4,2,-3)
47.92 1.8982 1.3 (4,3,-3)
47.92 1.8982 1.3 (3,4,-4)
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Energy Properties

Formation Energy/atom
-0.66741
eV/atom
Energy/atom
-14.98628
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.9863
eV/atom
Volume/atom
17.19
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
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
Si · 0.364
Element Family
Metalloid-Nonmetal
Solute Fraction
0.636
Interstitial Fraction
0.364

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3421
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.1583
J/mol·K
Ω Parameter
1.4778
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.020%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3944
smaller = more stable mixing
VEC
6.364
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.579
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9681
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3245346
Reference Citation

The crystal structure and related material properties of Li2Dy3(CuSi2)2 were obtained from the Materials Project database (MP-ID: mp-3245346, 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_Li2Dy3(CuSi2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95176274
_cell_length_b   7.95176227
_cell_length_c   7.95176180
_cell_angle_alpha   149.68203324
_cell_angle_beta   131.37030114
_cell_angle_gamma   58.38827402
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Dy3(CuSi2)2
_chemical_formula_sum   'Li2 Dy3 Cu2 Si4'
_cell_volume   189.03990730
_cell_formula_units_Z   1
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
  Li  Li0  1  0.51754846  0.83111620  0.68643226  1.0
  Li  Li1  1  0.85531606  0.16888380  0.68643226  1.0
  Dy  Dy2  1  0.87336357  0.36939534  0.50396824  1.0
  Dy  Dy3  1  0.13457290  0.63060466  0.50396824  1.0
  Dy  Dy4  1  0.50297880  0.50000000  0.00297880  1.0
  Cu  Cu5  1  0.13184399  0.82472512  0.30711887  1.0
  Cu  Cu6  1  0.48239475  0.17527488  0.30711887  1.0
  Si  Si7  1  0.82530797  0.00000000  0.82530797  1.0
  Si  Si8  1  0.18869169  1.00000000  0.18869169  1.0
  Si  Si9  1  0.28098148  0.28699108  0.99399039  1.0
  Si  Si10  1  0.70699931  0.71300892  0.99399039  1.0
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