Li2TbLuSi3

High-Entropy Materials HEA

MP-ID: mp-3252252 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2TbLuSi3

MP-ID

mp-3252252

Elements

Sites

Density

5.7209

g/cm³

Volume

250.80

Å³

Cell a

9.1413

Cell b

9.1413

Cell c

6.7246

α Angle

90.00

β Angle

90.00

γ Angle

153.49

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
9.94	8.8978	15.0	(1,-1,0)
16.52	5.3648	10.7	(1,-1,1)
19.96	4.4489	2.8	(2,-2,0)
21.78	4.0800	45.4	(1,0,0)
23.98	3.7104	51.7	(2,-2,1)
25.54	3.4881	5.3	(1,0,1)
26.03	3.4232	5.7	(1,-2,0)
26.03	3.4232	5.7	(2,-1,0)
26.51	3.3623	39.6	(0,0,2)
29.28	3.0507	12.2	(2,-1,1)
33.01	2.7137	20.6	(3,-3,1)
33.40	2.6824	2.2	(2,-2,2)
34.57	2.5947	64.0	(1,0,2)
35.69	2.5160	100.0	(3,-2,1)
37.49	2.3988	5.5	(2,-1,2)
40.55	2.2245	5.2	(4,-4,0)
40.56	2.2242	2.1	(3,-3,2)
42.82	2.1119	4.3	(4,-4,1)
43.17	2.0958	19.4	(1,1,0)
45.30	2.0018	19.5	(2,-2,3)
46.21	1.9646	2.0	(1,0,3)
46.52	1.9521	1.5	(2,0,1)
49.11	1.8552	1.4	(4,-4,2)
49.98	1.8248	7.5	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.64484

eV/atom

Energy/atom

-14.98784

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9878

eV/atom

Volume/atom

17.91

Å³

c/a Ratio

0.7356

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

1.6382

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.134%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4144

smaller = more stable mixing

VEC

3.571

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)

aaahdbaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252252

Reference Citation

The crystal structure and related material properties of Li2TbLuSi3 were obtained from the Materials Project database (MP-ID: mp-3252252, 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_Li2TbLuSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.14131891
_cell_length_b   9.14131989
_cell_length_c   6.72458691
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.49218356
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TbLuSi3
_chemical_formula_sum   'Li4 Tb2 Lu2 Si6'
_cell_volume   250.80120997
_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  0.19105609  0.80894391  0.05920717  1.0
  Li  Li1  1  0.19105609  0.80894391  0.44079283  1.0
  Li  Li2  1  0.80894391  0.19105609  0.94079283  1.0
  Li  Li3  1  0.80894391  0.19105609  0.55920717  1.0
  Tb  Tb4  1  0.55417091  0.44582909  0.25000000  1.0
  Tb  Tb5  1  0.44582909  0.55417091  0.75000000  1.0
  Lu  Lu6  1  0.34389291  0.65610709  0.25000000  1.0
  Lu  Lu7  1  0.65610709  0.34389291  0.75000000  1.0
  Si  Si8  1  0.72349489  0.27650511  0.25000000  1.0
  Si  Si9  1  0.27650511  0.72349489  0.75000000  1.0
  Si  Si10  1  0.05976258  0.94023742  0.92592564  1.0
  Si  Si11  1  0.94023742  0.05976258  0.07407436  1.0
  Si  Si12  1  0.94023742  0.05976258  0.42592564  1.0
  Si  Si13  1  0.05976258  0.94023742  0.57407436  1.0

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