Li2CeHoSi3

High-Entropy Materials HEA

MP-ID: mp-3295346 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2CeHoSi3

MP-ID

mp-3295346

Elements

Sites

Density

5.0274

g/cm³

Volume

266.34

Å³

Cell a

9.3089

Cell b

9.3089

Cell c

6.8182

α Angle

90.00

β Angle

90.00

γ Angle

153.21

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
9.77	9.0556	19.9	(1,-1,0)
16.27	5.4469	20.1	(1,-1,1)
19.61	4.5278	4.8	(2,-2,0)
21.17	4.1964	66.4	(1,0,0)
23.59	3.7718	75.0	(2,-2,1)
24.92	3.5738	4.4	(1,0,1)
24.92	3.5738	4.4	(0,1,1)
25.38	3.5098	11.0	(2,-1,0)
25.38	3.5098	11.0	(1,-2,0)
26.14	3.4091	60.3	(0,0,2)
28.60	3.1206	8.7	(2,-1,1)
28.60	3.1206	8.7	(1,-2,1)
32.27	2.7740	1.2	(3,-2,0)
32.44	2.7601	30.8	(3,-3,1)
32.89	2.7234	3.9	(2,-2,2)
33.88	2.6460	100.0	(1,0,2)
34.92	2.5695	79.7	(3,-2,1)
34.92	2.5695	79.7	(2,-3,1)
36.75	2.4454	5.2	(2,-1,2)
36.75	2.4454	5.2	(1,-2,2)
39.82	2.2639	8.2	(4,-4,0)
39.89	2.2599	3.4	(3,-3,2)
41.88	2.1569	32.3	(1,1,0)
42.05	2.1486	8.2	(4,-4,1)

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Energy Properties

Formation Energy/atom

-0.63221

eV/atom

Energy/atom

-14.17745

eV/atom

Energy above Hull

0.0089

eV/atom

Uncorrected Energy

-14.1775

eV/atom

Volume/atom

19.02

Å³

c/a Ratio

0.7324

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7773

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006670

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

0.6746

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.339%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4147

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.719

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmuc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295346

Reference Citation

The crystal structure and related material properties of Li2CeHoSi3 were obtained from the Materials Project database (MP-ID: mp-3295346, 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

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Raw CIF Data

# generated using pymatgen
data_Li2CeHoSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.30889453
_cell_length_b   9.30889346
_cell_length_c   6.81814973
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.20530745
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CeHoSi3
_chemical_formula_sum   'Li4 Ce2 Ho2 Si6'
_cell_volume   266.34322606
_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  0.19112084  0.80887916  0.05956918  1.0
  Li  Li1  1  0.19112084  0.80887916  0.44043082  1.0
  Li  Li2  1  0.80887916  0.19112084  0.94043082  1.0
  Li  Li3  1  0.80887916  0.19112084  0.55956918  1.0
  Ce  Ce4  1  0.55466987  0.44533013  0.25000000  1.0
  Ce  Ce5  1  0.44533013  0.55466987  0.75000000  1.0
  Ho  Ho6  1  0.34397600  0.65602400  0.25000000  1.0
  Ho  Ho7  1  0.65602400  0.34397600  0.75000000  1.0
  Si  Si8  1  0.72311074  0.27688926  0.25000000  1.0
  Si  Si9  1  0.27688926  0.72311074  0.75000000  1.0
  Si  Si10  1  0.05895122  0.94104878  0.92460259  1.0
  Si  Si11  1  0.94104878  0.05895122  0.07539741  1.0
  Si  Si12  1  0.94104878  0.05895122  0.42460259  1.0
  Si  Si13  1  0.05895122  0.94104878  0.57539741  1.0

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