Li2DyThSi3

High-Entropy Materials HEA

MP-ID: mp-3250067 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2DyThSi3

MP-ID

mp-3250067

Elements

Sites

Density

6.1205

g/cm³

Volume

267.33

Å³

Cell a

9.2823

Cell b

9.2823

Cell c

6.8063

α Angle

90.00

β Angle

90.00

γ Angle

152.88

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
9.80	9.0236	38.9	(1,-1,0)
20.99	4.2315	59.0	(1,0,0)
23.66	3.7606	56.7	(2,-2,1)
25.25	3.5265	3.2	(2,-1,0)
26.19	3.4031	39.5	(0,0,2)
28.02	3.1842	2.2	(1,-1,2)
28.51	3.1311	21.9	(2,-1,1)
32.55	2.7512	26.0	(3,-3,1)
33.80	2.6519	70.6	(1,0,2)
34.88	2.5724	100.0	(3,-2,1)
39.97	2.2559	6.0	(4,-4,0)
41.49	2.1764	19.8	(1,1,0)
42.20	2.1413	1.5	(4,-4,1)
42.74	2.1157	2.4	(2,0,0)
42.88	2.1091	1.9	(4,-3,1)
44.71	2.0269	19.5	(2,-2,3)
47.66	1.9080	1.4	(2,-1,3)
48.32	1.8837	17.8	(3,-1,1)
48.41	1.8803	2.3	(4,-4,2)
49.02	1.8583	1.4	(4,-3,2)
49.73	1.8335	14.2	(1,1,2)
50.08	1.8213	7.1	(5,-4,0)
50.38	1.8113	10.8	(3,-3,3)
50.58	1.8047	8.0	(5,-5,0)

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Energy Properties

Formation Energy/atom

-0.64426

eV/atom

Energy/atom

-20.15165

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.1517

eV/atom

Volume/atom

19.10

Å³

c/a Ratio

0.7333

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

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

1.6797

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4008

smaller = more stable mixing

VEC

3.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.816

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxup

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250067

Reference Citation

The crystal structure and related material properties of Li2DyThSi3 were obtained from the Materials Project database (MP-ID: mp-3250067, 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_Li2DyThSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.28232820
_cell_length_b   9.28232815
_cell_length_c   6.80625440
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.87962828
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2DyThSi3
_chemical_formula_sum   'Li4 Dy2 Th2 Si6'
_cell_volume   267.33439094
_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  0.19131150  0.80868850  0.06081653  1.0
  Li  Li1  1  0.19131150  0.80868850  0.43918347  1.0
  Li  Li2  1  0.80868850  0.19131150  0.93918347  1.0
  Li  Li3  1  0.80868850  0.19131150  0.56081653  1.0
  Dy  Dy4  1  0.34535607  0.65464393  0.25000000  1.0
  Dy  Dy5  1  0.65464393  0.34535607  0.75000000  1.0
  Th  Th6  1  0.55378155  0.44621845  0.25000000  1.0
  Th  Th7  1  0.44621845  0.55378155  0.75000000  1.0
  Si  Si8  1  0.72230214  0.27769786  0.25000000  1.0
  Si  Si9  1  0.27769786  0.72230214  0.75000000  1.0
  Si  Si10  1  0.05980229  0.94019771  0.92763472  1.0
  Si  Si11  1  0.94019771  0.05980229  0.07236528  1.0
  Si  Si12  1  0.94019771  0.05980229  0.42763472  1.0
  Si  Si13  1  0.05980229  0.94019771  0.57236528  1.0

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