Li2Er2Si3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3250075 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Er2Si3

MP-ID

mp-3250075

Elements

Sites

Density

5.7510

g/cm³

Volume

249.85

Å³

Cell a

9.1698

Cell b

9.1698

Cell c

6.6537

α Angle

90.00

β Angle

90.00

γ Angle

153.48

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
9.91	8.9252	30.5	(1,-1,0)
16.62	5.3345	10.9	(1,-1,1)
19.90	4.4626	2.9	(2,-2,0)
21.70	4.0951	73.0	(1,0,0)
24.01	3.7062	80.5	(2,-2,1)
25.54	3.4875	6.1	(1,0,1)
25.94	3.4353	14.2	(2,-1,0)
26.80	3.3268	58.9	(0,0,2)
29.26	3.0524	11.1	(2,-1,1)
29.26	3.0524	11.1	(1,-2,1)
32.98	2.7159	33.4	(3,-3,1)
33.60	2.6672	2.3	(2,-2,2)
34.74	2.5821	100.0	(1,0,2)
35.64	2.5194	76.3	(3,-2,1)
35.64	2.5194	76.3	(2,-3,1)
37.64	2.3898	3.1	(2,-1,2)
37.64	2.3898	3.1	(1,-2,2)
40.42	2.2313	9.1	(4,-4,0)
40.68	2.2177	3.0	(3,-3,2)
42.74	2.1155	5.1	(4,-4,1)
43.00	2.1036	30.1	(1,1,0)
45.68	1.9861	29.4	(2,-2,3)
46.40	1.9570	1.6	(2,0,1)
46.57	1.9502	2.4	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.63752

eV/atom

Energy/atom

-14.77261

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7726

eV/atom

Volume/atom

17.85

Å³

c/a Ratio

0.7256

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

1.3914

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.134%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4031

smaller = more stable mixing

VEC

5.429

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)

aaahcxux

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250075

Reference Citation

The crystal structure and related material properties of Li2Er2Si3 were obtained from the Materials Project database (MP-ID: mp-3250075, 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_Li2Er2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.16978327
_cell_length_b   9.16978262
_cell_length_c   6.65365053
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.47549385
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Er2Si3
_chemical_formula_sum   'Li4 Er4 Si6'
_cell_volume   249.84916383
_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  0.80935826  0.19064174  0.55929695  1.0
  Li  Li1  1  0.19064174  0.80935826  0.44070305  1.0
  Li  Li2  1  0.19064174  0.80935826  0.05929695  1.0
  Li  Li3  1  0.80935826  0.19064174  0.94070305  1.0
  Er  Er4  1  0.55320651  0.44679349  0.25000000  1.0
  Er  Er5  1  0.44679349  0.55320651  0.75000000  1.0
  Er  Er6  1  0.34336565  0.65663435  0.25000000  1.0
  Er  Er7  1  0.65663435  0.34336565  0.75000000  1.0
  Si  Si8  1  0.94040837  0.05959163  0.07247401  1.0
  Si  Si9  1  0.05959163  0.94040837  0.92752599  1.0
  Si  Si10  1  0.05959163  0.94040837  0.57247401  1.0
  Si  Si11  1  0.94040837  0.05959163  0.42752599  1.0
  Si  Si12  1  0.72064065  0.27935935  0.25000000  1.0
  Si  Si13  1  0.27935935  0.72064065  0.75000000  1.0

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