Li2YHoSi3

High-Entropy Materials HEA

MP-ID: mp-3252605 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2YHoSi3

MP-ID

mp-3252605

Elements

Sites

Density

4.5782

g/cm³

Volume

255.32

Å³

Cell a

9.2279

Cell b

9.2279

Cell c

6.6938

α Angle

90.00

β Angle

90.00

γ Angle

153.39

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
9.85	8.9802	2.1	(1,-1,0)
16.52	5.3669	35.7	(1,-1,1)
19.77	4.4901	5.1	(2,-2,0)
21.50	4.1335	30.7	(1,0,0)
23.86	3.7289	38.6	(2,-2,1)
25.32	3.5170	13.4	(1,0,1)
25.72	3.4642	13.5	(2,-1,0)
25.72	3.4642	13.5	(1,-2,0)
26.63	3.3469	35.4	(0,0,2)
28.46	3.1362	1.6	(1,-1,2)
29.02	3.0766	4.3	(2,-1,1)
29.85	2.9934	2.2	(3,-3,0)
32.65	2.7428	2.1	(3,-2,0)
32.77	2.7326	16.3	(3,-3,1)
33.39	2.6834	3.8	(2,-2,2)
34.48	2.6011	58.4	(1,0,2)
35.37	2.5380	100.0	(3,-2,1)
37.36	2.4070	13.9	(2,-1,2)
40.17	2.2451	4.4	(4,-4,0)
40.43	2.2312	5.5	(3,-3,2)
41.10	2.1962	3.7	(4,-3,0)
41.71	2.1654	1.0	(1,-1,3)
42.47	2.1285	8.4	(4,-4,1)
42.57	2.1238	21.1	(1,1,0)

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Energy Properties

Formation Energy/atom

-0.66047

eV/atom

Energy/atom

-12.70185

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7019

eV/atom

Volume/atom

18.24

Å³

c/a Ratio

0.7254

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

0.6771

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4054

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.282

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbof

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252605

Reference Citation

The crystal structure and related material properties of Li2YHoSi3 were obtained from the Materials Project database (MP-ID: mp-3252605, 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_Li2YHoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.22793886
_cell_length_b   9.22793829
_cell_length_c   6.69375454
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.38890130
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YHoSi3
_chemical_formula_sum   'Li4 Y2 Ho2 Si6'
_cell_volume   255.32394021
_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  0.19051859  0.80948141  0.05986296  1.0
  Li  Li1  1  0.19051859  0.80948141  0.44013704  1.0
  Li  Li2  1  0.80948141  0.19051859  0.94013704  1.0
  Li  Li3  1  0.80948141  0.19051859  0.55986296  1.0
  Y  Y4  1  0.55323512  0.44676488  0.25000000  1.0
  Y  Y5  1  0.44676488  0.55323512  0.75000000  1.0
  Ho  Ho6  1  0.34339626  0.65660374  0.25000000  1.0
  Ho  Ho7  1  0.65660374  0.34339626  0.75000000  1.0
  Si  Si8  1  0.72129572  0.27870428  0.25000000  1.0
  Si  Si9  1  0.27870428  0.72129572  0.75000000  1.0
  Si  Si10  1  0.05937558  0.94062442  0.92670440  1.0
  Si  Si11  1  0.94062442  0.05937558  0.07329560  1.0
  Si  Si12  1  0.94062442  0.05937558  0.42670440  1.0
  Si  Si13  1  0.05937558  0.94062442  0.57329560  1.0

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