LiTh4CoSi6

High-Entropy Materials HEA

MP-ID: mp-3252713 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

LiTh4CoSi6

MP-ID

mp-3252713

Elements

Sites

Density

7.9588

g/cm³

Volume

242.56

Å³

Cell a

8.2080

Cell b

8.1253

Cell c

5.8758

α Angle

69.67

β Angle

68.16

γ Angle

42.17

Space Group

Fmm2

Point Group

mm2

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
12.59	7.0308	2.7	(1,1,0)
16.36	5.4180	2.1	(1,0,0)
20.98	4.2353	40.2	(1,0,1)
25.27	3.5242	75.6	(1,2,1)
25.34	3.5154	37.2	(2,2,0)
33.07	2.7090	100.0	(0,2,0)
33.07	2.7090	33.3	(2,0,0)
33.12	2.7050	33.1	(1,2,-1)
33.12	2.7050	33.1	(3,2,1)
42.70	2.1177	20.7	(2,0,2)
44.49	2.0364	18.4	(0,2,2)
44.61	2.0313	36.0	(3,4,1)
49.68	1.8353	4.7	(1,-2,-1)
49.68	1.8353	4.7	(1,2,3)
49.78	1.8316	4.6	(2,4,0)
49.78	1.8316	13.8	(4,4,2)
50.26	1.8152	6.2	(1,-2,1)
50.26	1.8152	18.7	(3,0,1)
50.30	1.8140	6.2	(0,2,-2)
50.30	1.8140	6.2	(4,2,2)
51.89	1.7621	5.7	(2,4,2)
51.89	1.7621	5.7	(2,0,-2)
52.03	1.7577	5.5	(4,4,0)
56.57	1.6269	7.3	(1,4,1)

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Energy Properties

Formation Energy/atom

-0.71550

eV/atom

Energy/atom

-30.89588

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.8959

eV/atom

Volume/atom

20.21

Å³

c/a Ratio

0.7159

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 · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

1.5860

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.300%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3363

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.241

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbsj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252713

Reference Citation

The crystal structure and related material properties of LiTh4CoSi6 were obtained from the Materials Project database (MP-ID: mp-3252713, 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_LiTh4CoSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.20797081
_cell_length_b   8.12526684
_cell_length_c   5.87581485
_cell_angle_alpha   69.66982399
_cell_angle_beta   68.16480712
_cell_angle_gamma   42.16537160
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTh4CoSi6
_chemical_formula_sum   'Li1 Th4 Co1 Si6'
_cell_volume   242.55544541
_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  0.33498961  0.33498961  0.66501039  1.0
  Th  Th1  1  0.74693679  0.74693679  0.75306321  1.0
  Th  Th2  1  0.75736057  0.25015441  0.74984559  1.0
  Th  Th3  1  0.24693679  0.24693679  0.25306321  1.0
  Th  Th4  1  0.25015441  0.75736057  0.24263943  1.0
  Co  Co5  1  0.66545704  0.66545704  0.33454296  1.0
  Si  Si6  1  0.82453017  0.34791499  0.17546983  1.0
  Si  Si7  1  0.66882412  0.16482327  0.33117588  1.0
  Si  Si8  1  0.16482327  0.66882412  0.83517673  1.0
  Si  Si9  1  0.34791499  0.82453017  0.65208501  1.0
  Si  Si10  1  0.16685640  0.16685640  0.83314360  1.0
  Si  Si11  1  0.82521386  0.82521386  0.17478614  1.0

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