Li2Tb2Si2Sn

High-Entropy Materials HEA

MP-ID: mp-3252434 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Tb2Si2Sn

MP-ID

mp-3252434

Elements

Sites

Density

6.0850

g/cm³

Volume

276.50

Å³

Cell a

9.5402

Cell b

9.5402

Cell c

6.7502

α Angle

90.00

β Angle

90.00

γ Angle

153.25

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
16.24	5.4591	1.8	(1,-1,1)
20.69	4.2936	43.5	(1,0,0)
23.26	3.8242	12.6	(2,-2,1)
24.57	3.6228	2.7	(1,0,1)
24.78	3.5930	12.7	(2,-1,0)
26.41	3.3751	44.6	(0,0,2)
28.13	3.1719	1.4	(1,-1,2)
31.49	2.8410	4.9	(3,-2,0)
31.82	2.8125	40.5	(3,-3,1)
33.78	2.6534	55.6	(1,0,2)
34.24	2.6186	100.0	(3,-2,1)
36.53	2.4600	6.1	(2,-1,2)
38.81	2.3204	1.8	(4,-4,0)
40.90	2.2066	23.1	(1,1,0)
41.14	2.1943	5.4	(4,-4,1)
41.55	2.1735	2.1	(2,-3,2)
41.55	2.1735	2.1	(3,-2,2)
44.76	2.0246	6.7	(2,-2,3)
47.58	1.9113	3.8	(3,-1,1)
47.69	1.9070	1.4	(2,-1,3)
48.27	1.8854	1.5	(4,-3,2)
49.08	1.8563	5.4	(5,-5,0)
49.34	1.8469	16.7	(1,1,2)
50.13	1.8197	15.9	(3,-3,3)

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Energy Properties

Formation Energy/atom

-0.71986

eV/atom

Energy/atom

-16.36557

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3656

eV/atom

Volume/atom

19.75

Å³

c/a Ratio

0.7076

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

Li · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.9309

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.891%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4382

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbhq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252434

Reference Citation

The crystal structure and related material properties of Li2Tb2Si2Sn were obtained from the Materials Project database (MP-ID: mp-3252434, 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_Li2Tb2Si2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54017021
_cell_length_b   9.54017047
_cell_length_c   6.75019440
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.25271574
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Tb2Si2Sn
_chemical_formula_sum   'Li4 Tb4 Si4 Sn2'
_cell_volume   276.50004419
_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  0.18445910  0.81554090  0.05681643  1.0
  Li  Li1  1  0.18445910  0.81554090  0.44318357  1.0
  Li  Li2  1  0.81554090  0.18445910  0.94318357  1.0
  Li  Li3  1  0.81554090  0.18445910  0.55681643  1.0
  Tb  Tb4  1  0.34973930  0.65026070  0.25000000  1.0
  Tb  Tb5  1  0.65026070  0.34973930  0.75000000  1.0
  Tb  Tb6  1  0.54799439  0.45200561  0.25000000  1.0
  Tb  Tb7  1  0.45200561  0.54799439  0.75000000  1.0
  Si  Si8  1  0.05747428  0.94252572  0.92599688  1.0
  Si  Si9  1  0.94252572  0.05747428  0.07400312  1.0
  Si  Si10  1  0.94252572  0.05747428  0.42599688  1.0
  Si  Si11  1  0.05747428  0.94252572  0.57400312  1.0
  Sn  Sn12  1  0.71947774  0.28052226  0.25000000  1.0
  Sn  Sn13  1  0.28052226  0.71947774  0.75000000  1.0

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