Li2DyHoSi3

High-Entropy Materials HEA

MP-ID: mp-3248792 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2DyHoSi3

MP-ID

mp-3248792

Elements

Sites

Density

5.5605

g/cm³

Volume

254.18

Å³

Cell a

9.2195

Cell b

9.2195

Cell c

6.6805

α Angle

90.00

β Angle

90.00

γ Angle

153.41

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
9.86	8.9724	29.7	(1,-1,0)
16.54	5.3583	11.9	(1,-1,1)
19.79	4.4862	2.9	(2,-2,0)
21.53	4.1269	71.8	(1,0,0)
23.89	3.7243	78.8	(2,-2,1)
25.37	3.5110	6.3	(1,0,1)
25.75	3.4594	7.4	(2,-1,0)
25.75	3.4594	7.4	(1,-2,0)
26.69	3.3403	58.6	(0,0,2)
29.07	3.0720	21.3	(2,-1,1)
32.81	2.7297	33.3	(3,-3,1)
33.45	2.6792	2.3	(2,-2,2)
34.55	2.5964	100.0	(1,0,2)
35.41	2.5347	77.0	(3,-2,1)
35.41	2.5347	77.0	(2,-3,1)
37.43	2.4029	6.4	(2,-1,2)
40.20	2.2431	8.9	(4,-4,0)
40.48	2.2282	3.2	(3,-3,2)
42.51	2.1264	5.3	(4,-4,1)
42.64	2.1203	30.7	(1,1,0)
43.88	2.0635	1.6	(2,0,0)
45.47	1.9946	29.4	(2,-2,3)
46.33	1.9597	2.5	(1,0,3)
48.91	1.8622	2.4	(4,-4,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.66022

eV/atom

Energy/atom

-14.36848

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3685

eV/atom

Volume/atom

18.16

Å³

c/a Ratio

0.7246

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

1.6141

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.134%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4054

smaller = more stable mixing

VEC

5.000

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)

aaahcvxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248792

Reference Citation

The crystal structure and related material properties of Li2DyHoSi3 were obtained from the Materials Project database (MP-ID: mp-3248792, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2DyHoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.21947825
_cell_length_b   9.21947744
_cell_length_c   6.68049389
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.40834543
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2DyHoSi3
_chemical_formula_sum   'Li4 Dy2 Ho2 Si6'
_cell_volume   254.17877704
_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  0.19043952  0.80956048  0.05997140  1.0
  Li  Li1  1  0.19043952  0.80956048  0.44002860  1.0
  Li  Li2  1  0.80956048  0.19043952  0.94002860  1.0
  Li  Li3  1  0.80956048  0.19043952  0.55997140  1.0
  Dy  Dy4  1  0.55303224  0.44696776  0.25000000  1.0
  Dy  Dy5  1  0.44696776  0.55303224  0.75000000  1.0
  Ho  Ho6  1  0.34346165  0.65653835  0.25000000  1.0
  Ho  Ho7  1  0.65653835  0.34346165  0.75000000  1.0
  Si  Si8  1  0.72109707  0.27890293  0.25000000  1.0
  Si  Si9  1  0.27890293  0.72109707  0.75000000  1.0
  Si  Si10  1  0.05934709  0.94065291  0.92700023  1.0
  Si  Si11  1  0.94065291  0.05934709  0.07299977  1.0
  Si  Si12  1  0.94065291  0.05934709  0.42700023  1.0
  Si  Si13  1  0.05934709  0.94065291  0.57299977  1.0

Get direct link