Li2Ho2Si3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3251633 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Ho2Si3

MP-ID

mp-3251633

Elements

Sites

Density

5.6275

g/cm³

Volume

252.59

Å³

Cell a

9.2050

Cell b

9.2050

Cell c

6.6635

α Angle

90.00

β Angle

90.00

γ Angle

153.43

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
9.87	8.9586	20.2	(1,-1,0)
16.58	5.3466	7.2	(1,-1,1)
19.82	4.4793	1.8	(2,-2,0)
21.58	4.1180	47.4	(1,0,0)
23.94	3.7175	51.8	(2,-2,1)
25.43	3.5030	3.9	(1,0,1)
25.80	3.4526	9.3	(2,-1,0)
26.76	3.3317	38.2	(0,0,2)
29.13	3.0655	14.3	(2,-1,1)
32.75	2.7345	1.1	(3,-2,0)
32.87	2.7251	21.9	(3,-3,1)
33.52	2.6733	1.4	(2,-2,2)
34.63	2.5902	65.4	(1,0,2)
35.48	2.5298	100.0	(3,-2,1)
37.51	2.3975	2.0	(2,-1,2)
37.51	2.3975	2.0	(1,-2,2)
40.27	2.2397	5.9	(4,-4,0)
40.57	2.2237	2.1	(3,-3,2)
42.59	2.1230	3.3	(4,-4,1)
42.74	2.1156	19.9	(1,1,0)
43.98	2.0590	1.1	(2,0,0)
45.59	1.9899	19.1	(2,-2,3)
46.14	1.9672	1.0	(2,0,1)
46.45	1.9549	1.6	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.65242

eV/atom

Energy/atom

-14.48919

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4892

eV/atom

Volume/atom

18.04

Å³

c/a Ratio

0.7239

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

1.3717

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

0.9821

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)

aaahdacv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251633

Reference Citation

The crystal structure and related material properties of Li2Ho2Si3 were obtained from the Materials Project database (MP-ID: mp-3251633, 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_Li2Ho2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.20502257
_cell_length_b   9.20502218
_cell_length_c   6.66348379
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.42558519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ho2Si3
_chemical_formula_sum   'Li4 Ho4 Si6'
_cell_volume   252.58523591
_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  0.80967473  0.19032527  0.55949763  1.0
  Li  Li1  1  0.19032527  0.80967473  0.44050237  1.0
  Li  Li2  1  0.19032527  0.80967473  0.05949763  1.0
  Li  Li3  1  0.80967473  0.19032527  0.94050237  1.0
  Ho  Ho4  1  0.55289735  0.44710265  0.25000000  1.0
  Ho  Ho5  1  0.44710265  0.55289735  0.75000000  1.0
  Ho  Ho6  1  0.34334584  0.65665416  0.25000000  1.0
  Ho  Ho7  1  0.65665416  0.34334584  0.75000000  1.0
  Si  Si8  1  0.94059847  0.05940153  0.07261574  1.0
  Si  Si9  1  0.05940153  0.94059847  0.92738426  1.0
  Si  Si10  1  0.05940153  0.94059847  0.57261574  1.0
  Si  Si11  1  0.94059847  0.05940153  0.42738426  1.0
  Si  Si12  1  0.72039672  0.27960328  0.25000000  1.0
  Si  Si13  1  0.27960328  0.72039672  0.75000000  1.0

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