Li(ThZn8)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294070 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li(ThZn8)2

MP-ID

mp-3294070

Elements

Sites

Density

8.3403

g/cm³

Volume

302.14

Å³

Cell a

6.7672

Cell b

6.7448

Cell c

6.7672

α Angle

83.01

β Angle

82.42

γ Angle

83.02

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
13.28	6.6692	27.1	(1,0,0)
17.65	5.0241	10.6	(1,0,1)
19.83	4.4772	43.8	(1,-1,0)
19.92	4.4582	4.9	(1,0,-1)
20.35	4.3635	24.7	(1,1,1)
23.85	3.7305	4.2	(1,-1,1)
24.03	3.7041	9.1	(1,1,-1)
26.73	3.3346	25.0	(2,0,0)
26.79	3.3280	15.1	(0,2,0)
28.47	3.1355	39.4	(2,0,1)
28.63	3.1184	76.4	(2,1,0)
28.66	3.1143	18.6	(0,2,1)
28.66	3.1143	18.6	(1,2,0)
29.60	3.0180	13.7	(2,1,1)
29.71	3.0074	17.4	(1,2,1)
31.26	2.8610	3.3	(2,-1,0)
31.30	2.8579	14.7	(1,-2,0)
31.39	2.8501	18.4	(2,0,-1)
33.38	2.6843	6.4	(2,-1,1)
33.60	2.6669	13.4	(1,-2,-1)
33.60	2.6669	13.4	(1,2,-1)
33.64	2.6646	2.3	(1,-1,-2)
33.64	2.6646	2.3	(2,1,-1)
34.65	2.5886	41.2	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.26826

eV/atom

Energy/atom

-15.63178

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6318

eV/atom

Volume/atom

15.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Zn · 0.842

Element Family

3d-TM

Solute Fraction

0.158

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.5367

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

4.4618

J/mol·K

Ω Parameter

0.5750

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.274%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1770

smaller = more stable mixing

VEC

10.368

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.440

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4885

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.809

Family

Zn-based Alloy

Matrix Element

Zn · 0.842

Related Tasks

Related computation task IDs (1)

aaahfkxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294070

Reference Citation

The crystal structure and related material properties of Li(ThZn8)2 were obtained from the Materials Project database (MP-ID: mp-3294070, 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_Li(ThZn8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76715364
_cell_length_b   6.74476350
_cell_length_c   6.76715356
_cell_angle_alpha   83.01499447
_cell_angle_beta   82.41600952
_cell_angle_gamma   83.01501030
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(ThZn8)2
_chemical_formula_sum   'Li1 Th2 Zn16'
_cell_volume   302.14383904
_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  0.00000000  0.50000000  0.00000000  1.0
  Th  Th1  1  0.66026634  0.66221897  0.66026634  1.0
  Th  Th2  1  0.33973366  0.33778103  0.33973366  1.0
  Zn  Zn3  1  0.34406824  0.34972969  0.84700411  1.0
  Zn  Zn4  1  0.84700411  0.34972969  0.34406824  1.0
  Zn  Zn5  1  0.09788660  0.10410931  0.09788660  1.0
  Zn  Zn6  1  0.90211340  0.89589069  0.90211340  1.0
  Zn  Zn7  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn8  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn9  1  0.28647957  0.70848333  0.00047984  1.0
  Zn  Zn10  1  0.70929168  0.00000000  0.29070832  1.0
  Zn  Zn11  1  0.99952016  0.29151667  0.71352043  1.0
  Zn  Zn12  1  0.71352043  0.29151667  0.99952016  1.0
  Zn  Zn13  1  0.29070832  1.00000000  0.70929168  1.0
  Zn  Zn14  1  0.00047984  0.70848333  0.28647957  1.0
  Zn  Zn15  1  0.15299589  0.65027031  0.65593176  1.0
  Zn  Zn16  1  0.65593176  0.65027031  0.15299589  1.0
  Zn  Zn17  1  0.65068056  0.16578101  0.65068056  1.0
  Zn  Zn18  1  0.34931944  0.83421899  0.34931944  1.0

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