Li2Dy2Si3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3247572 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Dy2Si3

MP-ID

mp-3247572

Elements

Sites

Density

5.5032

g/cm³

Volume

255.35

Å³

Cell a

9.2419

Cell b

9.2419

Cell c

6.6741

α Angle

90.00

β Angle

90.00

γ Angle

153.39

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.83	8.9938	20.1	(1,-1,0)
16.54	5.3596	7.2	(1,-1,1)
19.74	4.4969	1.7	(2,-2,0)
21.46	4.1399	46.8	(1,0,0)
23.86	3.7293	51.2	(2,-2,1)
25.32	3.5181	3.9	(1,0,1)
25.68	3.4696	9.4	(2,-1,0)
26.71	3.3370	37.7	(0,0,2)
29.01	3.0784	7.2	(2,-1,1)
29.01	3.0784	7.2	(1,-2,1)
32.75	2.7347	21.6	(3,-3,1)
33.44	2.6798	1.4	(2,-2,2)
34.52	2.5981	65.2	(1,0,2)
35.33	2.5402	100.0	(3,-2,1)
37.39	2.4051	4.0	(2,-1,2)
40.10	2.2484	6.0	(4,-4,0)
40.45	2.2301	2.1	(3,-3,2)
42.42	2.1308	3.3	(4,-4,1)
42.50	2.1271	20.1	(1,1,0)
43.73	2.0700	1.1	(2,0,0)
45.49	1.9940	19.1	(2,-2,3)
45.90	1.9771	1.0	(2,0,1)
46.33	1.9597	1.6	(1,0,3)
48.84	1.8647	1.7	(4,-4,2)

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Energy Properties

Formation Energy/atom

-0.66466

eV/atom

Energy/atom

-14.24442

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.2444

eV/atom

Volume/atom

18.24

Å³

c/a Ratio

0.7222

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.429

Element Family

Metalloid-Nonmetal

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0790

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9707

J/mol·K

Ω Parameter

1.3560

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.134%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4062

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.816

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9821

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Si-rich Multi-Component

Matrix Element

Si · 0.429

Related Tasks

Related computation task IDs (1)

aaahcucq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247572

Reference Citation

The crystal structure and related material properties of Li2Dy2Si3 were obtained from the Materials Project database (MP-ID: mp-3247572, 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…

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Raw CIF Data

# generated using pymatgen
data_Li2Dy2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.24188520
_cell_length_b   9.24188430
_cell_length_c   6.67406988
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.38760677
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Dy2Si3
_chemical_formula_sum   'Li4 Dy4 Si6'
_cell_volume   255.35466520
_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
  Li  Li0  1  0.80975311  0.19024689  0.55954002  1.0
  Li  Li1  1  0.19024689  0.80975311  0.44045998  1.0
  Li  Li2  1  0.19024689  0.80975311  0.05954002  1.0
  Li  Li3  1  0.80975311  0.19024689  0.94045998  1.0
  Dy  Dy4  1  0.55283816  0.44716184  0.25000000  1.0
  Dy  Dy5  1  0.44716184  0.55283816  0.75000000  1.0
  Dy  Dy6  1  0.34318806  0.65681194  0.25000000  1.0
  Dy  Dy7  1  0.65681194  0.34318806  0.75000000  1.0
  Si  Si8  1  0.94080067  0.05919933  0.07291420  1.0
  Si  Si9  1  0.05919933  0.94080067  0.92708580  1.0
  Si  Si10  1  0.05919933  0.94080067  0.57291420  1.0
  Si  Si11  1  0.94080067  0.05919933  0.42708580  1.0
  Si  Si12  1  0.72029862  0.27970138  0.25000000  1.0
  Si  Si13  1  0.27970138  0.72029862  0.75000000  1.0

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