Li2ErThSi3

High-Entropy Materials HEA

MP-ID: mp-3251875 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2ErThSi3

MP-ID

mp-3251875

Elements

Sites

Density

6.2394

g/cm³

Volume

264.77

Å³

Cell a

9.2377

Cell b

9.2377

Cell c

6.8155

α Angle

90.00

β Angle

90.00

γ Angle

152.92

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	8.9810	64.8	(1,-1,0)
16.33	5.4292	1.4	(1,-1,1)
19.77	4.4905	2.4	(2,-2,0)
21.13	4.2054	51.9	(0,1,0)
21.13	4.2054	51.9	(1,0,0)
23.73	3.7498	100.0	(2,-2,1)
25.40	3.5063	3.2	(1,-2,0)
25.40	3.5063	3.2	(2,-1,0)
26.15	3.4078	70.9	(0,0,2)
28.00	3.1861	3.6	(1,-1,2)
28.63	3.1179	18.3	(1,-2,1)
28.63	3.1179	18.3	(2,-1,1)
32.67	2.7409	45.8	(3,-3,1)
33.00	2.7146	1.9	(2,-2,2)
33.86	2.6476	62.2	(0,1,2)
33.86	2.6476	62.2	(1,0,2)
35.04	2.5611	88.3	(2,-3,1)
35.04	2.5611	88.3	(3,-2,1)
36.78	2.4438	1.1	(1,-2,2)
36.78	2.4438	1.1	(2,-1,2)
40.16	2.2452	10.0	(4,-4,0)
41.76	2.1628	34.6	(1,1,0)
42.39	2.1325	3.2	(4,-4,1)
43.02	2.1027	2.0	(0,2,0)

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Energy Properties

Formation Energy/atom

-0.63253

eV/atom

Energy/atom

-20.41759

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.4176

eV/atom

Volume/atom

18.91

Å³

c/a Ratio

0.7378

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

1.7007

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3992

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.816

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdamd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251875

Reference Citation

The crystal structure and related material properties of Li2ErThSi3 were obtained from the Materials Project database (MP-ID: mp-3251875, 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_Li2ErThSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23770987
_cell_length_b   9.23771828
_cell_length_c   6.81551247
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.91921546
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ErThSi3
_chemical_formula_sum   'Li4 Er2 Th2 Si6'
_cell_volume   264.77318515
_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  0.80741764  0.19258683  0.55951261  1.0
  Li  Li1  1  0.19258236  0.80741317  0.44048739  1.0
  Li  Li2  1  0.19258236  0.80741317  0.05951261  1.0
  Li  Li3  1  0.80741764  0.19258683  0.94048739  1.0
  Er  Er4  1  0.34599907  0.65396390  0.25000000  1.0
  Er  Er5  1  0.65400093  0.34603610  0.75000000  1.0
  Th  Th6  1  0.55439962  0.44563652  0.25000000  1.0
  Th  Th7  1  0.44560038  0.55436348  0.75000000  1.0
  Si  Si8  1  0.93988094  0.06013566  0.07255965  1.0
  Si  Si9  1  0.06011906  0.93986434  0.92744035  1.0
  Si  Si10  1  0.06011906  0.93986434  0.57255965  1.0
  Si  Si11  1  0.93988094  0.06013566  0.42744035  1.0
  Si  Si12  1  0.72340862  0.27658836  0.25000000  1.0
  Si  Si13  1  0.27659138  0.72341164  0.75000000  1.0

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