Li4Tb3YSi6

High-Entropy Materials HEA

MP-ID: mp-3246935 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Li4Tb3YSi6

MP-ID

mp-3246935

Elements

Sites

Density

4.9005

g/cm³

Volume

258.19

Å³

Cell a

9.2749

Cell b

9.2749

Cell c

6.6937

α Angle

90.00

β Angle

90.00

γ Angle

153.36

Space Group

Amm2

Point Group

mm2

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
9.80	9.0254	54.1	(1,-1,0)
13.23	6.6937	3.7	(0,0,1)
16.49	5.3764	3.1	(1,-1,1)
19.67	4.5127	1.4	(2,-2,0)
21.37	4.1588	67.1	(1,0,0)
23.78	3.7418	71.1	(2,-2,1)
25.21	3.5325	1.0	(1,0,1)
25.21	3.5325	1.0	(0,1,1)
25.57	3.4843	3.9	(2,-1,0)
25.57	3.4843	3.9	(1,-2,0)
26.63	3.3468	51.9	(0,0,2)
28.44	3.1380	2.0	(1,-1,2)
28.89	3.0906	15.3	(2,-1,1)
28.89	3.0906	15.3	(1,-2,1)
32.46	2.7579	1.2	(3,-2,0)
32.46	2.7579	1.2	(2,-3,0)
32.63	2.7441	33.9	(3,-3,1)
33.33	2.6882	1.2	(2,-2,2)
34.40	2.6074	100.0	(1,0,2)
35.20	2.5499	71.9	(3,-2,1)
35.20	2.5499	71.9	(2,-3,1)
37.25	2.4137	1.1	(2,-1,2)
37.25	2.4137	1.1	(1,-2,2)
39.96	2.2564	10.8	(4,-4,0)

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Energy Properties

Formation Energy/atom

-0.67379

eV/atom

Energy/atom

-13.25825

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.2583

eV/atom

Volume/atom

18.44

Å³

c/a Ratio

0.7217

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

1.2397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3065

J/mol·K

Ω Parameter

0.9110

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.428%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4229

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.049

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcted

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246935

Reference Citation

The crystal structure and related material properties of Li4Tb3YSi6 were obtained from the Materials Project database (MP-ID: mp-3246935, 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_Li4Tb3YSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.27490961
_cell_length_b   9.27490757
_cell_length_c   6.69367307
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.35970720
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Tb3YSi6
_chemical_formula_sum   'Li4 Tb3 Y1 Si6'
_cell_volume   258.18888681
_cell_formula_units_Z   1
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  0.80974965  0.19025035  0.55993762  1.0
  Li  Li1  1  0.19015004  0.80984996  0.44017792  1.0
  Li  Li2  1  0.19015004  0.80984996  0.05982208  1.0
  Li  Li3  1  0.80974965  0.19025035  0.94006238  1.0
  Tb  Tb4  1  0.55291678  0.44708322  0.25000000  1.0
  Tb  Tb5  1  0.44720845  0.55279155  0.75000000  1.0
  Tb  Tb6  1  0.34307420  0.65692580  0.25000000  1.0
  Y  Y7  1  0.65693058  0.34306942  0.75000000  1.0
  Si  Si8  1  0.94101850  0.05898150  0.07323103  1.0
  Si  Si9  1  0.05904211  0.94095789  0.92675233  1.0
  Si  Si10  1  0.05904211  0.94095789  0.57324767  1.0
  Si  Si11  1  0.94101850  0.05898150  0.42676897  1.0
  Si  Si12  1  0.72041027  0.27958973  0.25000000  1.0
  Si  Si13  1  0.27953912  0.72046088  0.75000000  1.0

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