Li2Tb2Si2Ge

High-Entropy Materials HEA

MP-ID: mp-3249766 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Tb2Si2Ge

MP-ID

mp-3249766

Elements

Sites

Density

5.8842

g/cm³

Volume

259.93

Å³

Cell a

9.3010

Cell b

9.3010

Cell c

6.7059

α Angle

90.00

β Angle

90.00

γ Angle

153.38

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
9.77	9.0512	3.6	(1,-1,0)
16.45	5.3882	3.1	(1,-1,1)
21.32	4.1675	43.6	(1,0,0)
23.72	3.7513	30.5	(2,-2,1)
25.51	3.4924	12.3	(2,-1,0)
26.59	3.3529	42.6	(0,0,2)
28.82	3.0975	4.3	(2,-1,1)
32.38	2.7649	3.1	(3,-2,0)
32.54	2.7514	27.8	(3,-3,1)
34.33	2.6124	59.6	(1,0,2)
35.11	2.5561	100.0	(3,-2,1)
37.17	2.4187	5.8	(2,-1,2)
39.84	2.2628	4.7	(4,-4,0)
40.21	2.2428	1.0	(3,-3,2)
42.15	2.1440	5.4	(4,-4,1)
42.20	2.1413	21.5	(1,1,0)
42.37	2.1331	2.4	(3,-2,2)
45.25	2.0042	12.8	(2,-2,3)
48.54	1.8756	1.1	(4,-4,2)
48.98	1.8596	9.0	(3,-1,1)
49.33	1.8474	1.6	(4,-3,2)
50.11	1.8206	3.0	(5,-4,0)
50.41	1.8102	6.2	(5,-5,0)
50.58	1.8047	14.9	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.74054

eV/atom

Energy/atom

-14.83280

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.8328

eV/atom

Volume/atom

18.57

Å³

c/a Ratio

0.7210

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

0.8989

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.238%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4473

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.630

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249766

Reference Citation

The crystal structure and related material properties of Li2Tb2Si2Ge were obtained from the Materials Project database (MP-ID: mp-3249766, 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_Li2Tb2Si2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.30101934
_cell_length_b   9.30101936
_cell_length_c   6.70587251
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.38000784
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Tb2Si2Ge
_chemical_formula_sum   'Li4 Tb4 Si4 Ge2'
_cell_volume   259.93411393
_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  0.81013125  0.18986875  0.55929895  1.0
  Li  Li1  1  0.18986875  0.81013125  0.44070105  1.0
  Li  Li2  1  0.18986875  0.81013125  0.05929895  1.0
  Li  Li3  1  0.81013125  0.18986875  0.94070105  1.0
  Tb  Tb4  1  0.55240246  0.44759754  0.25000000  1.0
  Tb  Tb5  1  0.44759754  0.55240246  0.75000000  1.0
  Tb  Tb6  1  0.34403579  0.65596421  0.25000000  1.0
  Tb  Tb7  1  0.65596421  0.34403579  0.75000000  1.0
  Si  Si8  1  0.94112450  0.05887550  0.07337165  1.0
  Si  Si9  1  0.05887550  0.94112450  0.92662835  1.0
  Si  Si10  1  0.05887550  0.94112450  0.57337165  1.0
  Si  Si11  1  0.94112450  0.05887550  0.42662835  1.0
  Ge  Ge12  1  0.72003268  0.27996732  0.25000000  1.0
  Ge  Ge13  1  0.27996732  0.72003268  0.75000000  1.0

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