Li2YbThSi3

High-Entropy Materials HEA

MP-ID: mp-3246751 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2YbThSi3

MP-ID

mp-3246751

Elements

Sites

Density

6.1193

g/cm³

Volume

273.11

Å³

Cell a

9.4450

Cell b

9.4450

Cell c

6.8190

α Angle

90.00

β Angle

90.00

γ Angle

153.32

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
9.62	9.1902	31.5	(1,-1,0)
20.95	4.2404	58.1	(1,0,0)
23.34	3.8107	64.3	(2,-2,1)
25.08	3.5513	5.0	(2,-1,0)
26.14	3.4095	40.8	(0,0,2)
27.91	3.1966	1.4	(1,-1,2)
28.34	3.1497	26.2	(2,-1,1)
32.03	2.7944	21.4	(3,-3,1)
33.73	2.6571	68.8	(1,0,2)
34.52	2.5980	100.0	(3,-2,1)
36.53	2.4595	1.8	(2,-1,2)
39.21	2.2976	8.8	(4,-4,0)
41.44	2.1790	20.1	(1,1,0)
41.47	2.1773	2.1	(4,-4,1)
42.64	2.1202	1.9	(2,0,0)
44.47	2.0374	21.2	(2,-2,3)
47.49	1.9144	2.0	(2,-1,3)
47.73	1.9053	4.3	(4,-4,2)
48.10	1.8916	9.9	(1,-3,1)
48.10	1.8916	9.9	(3,-1,1)
49.27	1.8493	9.1	(5,-4,0)
49.60	1.8381	7.4	(5,-5,0)
49.65	1.8361	14.7	(1,1,2)
49.96	1.8254	9.4	(3,-3,3)

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Energy Properties

Formation Energy/atom

-0.60406

eV/atom

Energy/atom

-20.76111

eV/atom

Energy above Hull

0.0048

eV/atom

Uncorrected Energy

-20.7611

eV/atom

Volume/atom

19.51

Å³

c/a Ratio

0.7220

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

1.5794

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4129

smaller = more stable mixing

VEC

4.286

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)

aaahcsxb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246751

Reference Citation

The crystal structure and related material properties of Li2YbThSi3 were obtained from the Materials Project database (MP-ID: mp-3246751, 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_Li2YbThSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44501681
_cell_length_b   9.44501706
_cell_length_c   6.81900277
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.32304454
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2YbThSi3
_chemical_formula_sum   'Li4 Yb2 Th2 Si6'
_cell_volume   273.10751813
_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  0.80858081  0.19141919  0.55502290  1.0
  Li  Li1  1  0.19141919  0.80858081  0.44497710  1.0
  Li  Li2  1  0.19141919  0.80858081  0.05502290  1.0
  Li  Li3  1  0.80858081  0.19141919  0.94497710  1.0
  Yb  Yb4  1  0.34051866  0.65948134  0.25000000  1.0
  Yb  Yb5  1  0.65948134  0.34051866  0.75000000  1.0
  Th  Th6  1  0.55431684  0.44568316  0.25000000  1.0
  Th  Th7  1  0.44568316  0.55431684  0.75000000  1.0
  Si  Si8  1  0.94198534  0.05801466  0.07563044  1.0
  Si  Si9  1  0.05801466  0.94198534  0.92436956  1.0
  Si  Si10  1  0.05801466  0.94198534  0.57563044  1.0
  Si  Si11  1  0.94198534  0.05801466  0.42436956  1.0
  Si  Si12  1  0.71736193  0.28263807  0.25000000  1.0
  Si  Si13  1  0.28263807  0.71736193  0.75000000  1.0

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