Li2DyErSi3

High-Entropy Materials HEA

MP-ID: mp-3247567 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2DyErSi3

MP-ID

mp-3247567

Elements

Sites

Density

5.6244

g/cm³

Volume

252.67

Å³

Cell a

9.1934

Cell b

9.1934

Cell c

6.6872

α Angle

90.00

β Angle

90.00

γ Angle

153.45

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
9.89	8.9476	28.2	(1,-1,0)
16.55	5.3565	12.7	(1,-1,1)
19.85	4.4738	3.2	(2,-2,0)
21.62	4.1099	71.7	(1,0,0)
23.93	3.7184	79.6	(2,-2,1)
25.44	3.5015	6.7	(1,0,1)
25.85	3.4466	15.5	(2,-1,0)
26.66	3.3436	59.4	(0,0,2)
29.15	3.0636	21.0	(2,-1,1)
32.80	2.7303	1.6	(3,-2,0)
32.88	2.7239	33.0	(3,-3,1)
33.46	2.6783	2.5	(2,-2,2)
34.58	2.5937	100.0	(1,0,2)
35.51	2.5277	77.0	(3,-2,1)
35.51	2.5277	77.0	(2,-3,1)
37.48	2.3999	6.9	(2,-1,2)
40.32	2.2369	8.8	(4,-4,0)
40.53	2.2257	3.2	(3,-3,2)
42.62	2.1214	5.6	(4,-4,1)
42.83	2.1114	30.5	(1,1,0)
44.07	2.0549	1.5	(2,0,0)
45.46	1.9951	29.7	(2,-2,3)
46.22	1.9643	1.8	(2,0,1)
46.34	1.9594	2.6	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.65425

eV/atom

Energy/atom

-14.51167

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.5117

eV/atom

Volume/atom

18.05

Å³

c/a Ratio

0.7274

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

1.6258

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.134%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4046

smaller = more stable mixing

VEC

5.143

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)

aaahcucl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247567

Reference Citation

The crystal structure and related material properties of Li2DyErSi3 were obtained from the Materials Project database (MP-ID: mp-3247567, 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_Li2DyErSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19335564
_cell_length_b   9.19335525
_cell_length_c   6.68719031
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.44549628
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2DyErSi3
_chemical_formula_sum   'Li4 Dy2 Er2 Si6'
_cell_volume   252.66602632
_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  0.80938733  0.19061267  0.55953767  1.0
  Li  Li1  1  0.19061267  0.80938733  0.44046233  1.0
  Li  Li2  1  0.19061267  0.80938733  0.05953767  1.0
  Li  Li3  1  0.80938733  0.19061267  0.94046233  1.0
  Dy  Dy4  1  0.55331591  0.44668409  0.25000000  1.0
  Dy  Dy5  1  0.44668409  0.55331591  0.75000000  1.0
  Er  Er6  1  0.34347886  0.65652114  0.25000000  1.0
  Er  Er7  1  0.65652114  0.34347886  0.75000000  1.0
  Si  Si8  1  0.94050817  0.05949183  0.07313991  1.0
  Si  Si9  1  0.05949183  0.94050817  0.92686009  1.0
  Si  Si10  1  0.05949183  0.94050817  0.57313991  1.0
  Si  Si11  1  0.94050817  0.05949183  0.42686009  1.0
  Si  Si12  1  0.72135052  0.27864948  0.25000000  1.0
  Si  Si13  1  0.27864948  0.72135052  0.75000000  1.0

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