LiHo2(ScSi2)2

High-Entropy Materials HEA

MP-ID: mp-3295207 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

LiHo2(ScSi2)2

MP-ID

mp-3295207

Elements

Sites

Density

5.0287

g/cm³

Volume

712.02

Å³

Cell a

6.8630

Cell b

7.3607

Cell c

14.0948

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
12.56	7.0474	18.5	(0,0,2)
13.57	6.5246	48.3	(0,1,1)
17.67	5.0196	20.9	(1,1,0)
18.77	4.7287	3.4	(1,1,1)
22.45	3.9603	57.8	(0,1,3)
24.18	3.6803	21.6	(0,2,0)
25.27	3.5237	28.9	(0,0,4)
25.97	3.4315	26.3	(2,0,0)
25.98	3.4302	2.7	(1,1,3)
26.74	3.3341	4.4	(2,0,1)
27.50	3.2434	1.2	(1,2,0)
28.23	3.1608	26.2	(1,2,1)
28.94	3.0852	4.7	(2,0,2)
29.41	3.0371	36.1	(2,1,1)
31.01	2.8840	9.3	(1,1,4)
32.31	2.7711	3.2	(2,0,3)
33.58	2.6692	79.7	(1,2,3)
34.06	2.6325	1.6	(0,1,5)
34.59	2.5934	100.0	(2,1,3)
35.26	2.5452	30.3	(0,2,4)
35.78	2.5098	15.0	(2,2,0)
36.36	2.4709	4.0	(2,2,1)
36.55	2.4584	18.1	(2,0,4)
36.56	2.4579	1.6	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.81502

eV/atom

Energy/atom

-14.81963

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8196

eV/atom

Volume/atom

19.78

Å³

c/a Ratio

2.0537

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0612

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

0.7931

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.271%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3477

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.201

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmot

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295207

Reference Citation

The crystal structure and related material properties of LiHo2(ScSi2)2 were obtained from the Materials Project database (MP-ID: mp-3295207, 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_LiHo2(ScSi2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86301748
_cell_length_b   7.36066323
_cell_length_c   14.09479346
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiHo2(ScSi2)2
_chemical_formula_sum   'Li4 Ho8 Sc8 Si16'
_cell_volume   712.01766584
_cell_formula_units_Z   4
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  0.15876819  0.50908160  0.75000000  1.0
  Li  Li1  1  0.84123181  0.49091840  0.25000000  1.0
  Li  Li2  1  0.34123181  0.00908160  0.25000000  1.0
  Li  Li3  1  0.65876819  0.99091840  0.75000000  1.0
  Ho  Ho4  1  0.01441336  0.18247855  0.09920061  1.0
  Ho  Ho5  1  0.98558664  0.81752145  0.90079939  1.0
  Ho  Ho6  1  0.48558664  0.68247855  0.90079939  1.0
  Ho  Ho7  1  0.98558664  0.81752145  0.59920061  1.0
  Ho  Ho8  1  0.51441336  0.31752145  0.09920061  1.0
  Ho  Ho9  1  0.01441336  0.18247855  0.40079939  1.0
  Ho  Ho10  1  0.51441336  0.31752145  0.40079939  1.0
  Ho  Ho11  1  0.48558664  0.68247855  0.59920061  1.0
  Sc  Sc12  1  0.33009523  0.17923344  0.62694647  1.0
  Sc  Sc13  1  0.66990477  0.82076656  0.37305353  1.0
  Sc  Sc14  1  0.16990477  0.67923344  0.37305353  1.0
  Sc  Sc15  1  0.66990477  0.82076656  0.12694647  1.0
  Sc  Sc16  1  0.83009523  0.32076656  0.62694647  1.0
  Sc  Sc17  1  0.33009523  0.17923344  0.87305353  1.0
  Sc  Sc18  1  0.83009523  0.32076656  0.87305353  1.0
  Sc  Sc19  1  0.16990477  0.67923344  0.12694647  1.0
  Si  Si20  1  0.03028318  0.10146506  0.75000000  1.0
  Si  Si21  1  0.96971682  0.89853494  0.25000000  1.0
  Si  Si22  1  0.46971682  0.60146506  0.25000000  1.0
  Si  Si23  1  0.53028318  0.39853494  0.75000000  1.0
  Si  Si24  1  0.28061325  0.87949910  0.75000000  1.0
  Si  Si25  1  0.71938675  0.12050090  0.25000000  1.0
  Si  Si26  1  0.21938675  0.37949910  0.25000000  1.0
  Si  Si27  1  0.78061325  0.62050090  0.75000000  1.0
  Si  Si28  1  0.15795495  0.46434185  0.53480423  1.0
  Si  Si29  1  0.84204505  0.53565815  0.46519577  1.0
  Si  Si30  1  0.34204505  0.96434185  0.46519577  1.0
  Si  Si31  1  0.84204505  0.53565815  0.03480423  1.0
  Si  Si32  1  0.65795495  0.03565815  0.53480423  1.0
  Si  Si33  1  0.15795495  0.46434185  0.96519577  1.0
  Si  Si34  1  0.65795495  0.03565815  0.96519577  1.0
  Si  Si35  1  0.34204505  0.96434185  0.03480423  1.0

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