LiTbGe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078961 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LiTbGe

MP-ID

mp-1078961

Elements

Sites

Density

6.4613

g/cm³

Volume

183.89

Å³

Cell a

7.0748

Cell b

7.0748

Cell c

4.2422

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.46	6.1270	24.9	(1,0,-1,0)
20.94	4.2422	40.2	(0,0,0,1)
25.18	3.5374	39.5	(2,-1,-1,0)
29.15	3.0635	39.8	(2,0,-2,0)
32.97	2.7168	81.2	(2,-1,-1,1)
36.17	2.4836	100.0	(2,0,-2,1)
38.89	2.3158	19.1	(3,-1,-2,0)
42.62	2.1211	22.5	(0,0,0,2)
44.35	2.0423	14.7	(3,0,-3,0)
44.58	2.0326	22.8	(3,-1,-2,1)
45.24	2.0044	2.9	(1,0,-1,2)
50.15	1.8191	12.2	(2,-1,-1,2)
51.68	1.7687	9.6	(4,-2,-2,0)
52.47	1.7439	15.6	(2,0,-2,2)
53.96	1.6993	24.6	(4,-1,-3,0)
56.36	1.6325	1.7	(4,-2,-2,1)
58.51	1.5775	20.7	(4,-1,-3,1)
58.51	1.5775	10.3	(4,-3,-1,1)
59.06	1.5642	11.3	(3,-1,-2,2)
63.20	1.4712	6.7	(3,0,-3,2)
63.20	1.4712	3.4	(3,-3,0,2)
64.70	1.4407	2.3	(4,0,-4,1)
66.07	1.4141	1.8	(0,0,0,3)
66.52	1.4056	1.9	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.71309

eV/atom

Energy/atom

-4.43636

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6534

eV/atom

Volume/atom

20.43

Å³

c/a Ratio

0.5996

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3978

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.563%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4599

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.215

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Li-rich Multi-Component

Matrix Element

Li · 0.333

Related Tasks

Related computation task IDs (2)

aaadspup aaaemegq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078961

Reference Citation

The crystal structure and related material properties of LiTbGe were obtained from the Materials Project database (MP-ID: mp-1078961, 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_LiTbGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07482990
_cell_length_b   7.07482990
_cell_length_c   4.24219364
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999644
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTbGe
_chemical_formula_sum   'Li3 Tb3 Ge3'
_cell_volume   183.88789478
_cell_formula_units_Z   3
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  0.76727450  0.76727450  0.50000000  1.0
  Li  Li1  1  0.23272550  0.00000000  0.50000000  1.0
  Li  Li2  1  0.00000000  0.23272550  0.50000000  1.0
  Tb  Tb3  1  0.42206583  0.42206583  -0.00000000  1.0
  Tb  Tb4  1  0.57793417  -0.00000000  0.00000000  1.0
  Tb  Tb5  1  -0.00000000  0.57793417  0.00000000  1.0
  Ge  Ge6  1  -0.00000000  0.00000000  -0.00000000  1.0
  Ge  Ge7  1  0.66666700  0.33333300  0.50000000  1.0
  Ge  Ge8  1  0.33333300  0.66666700  0.50000000  1.0

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