Li4Ca(ThSi2)3

High-Entropy Materials HEA

MP-ID: mp-3246797 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Li4Ca(ThSi2)3

MP-ID

mp-3246797

Elements

Sites

Density

5.6023

g/cm³

Volume

276.39

Å³

Cell a

9.4556

Cell b

9.4556

Cell c

6.7952

α Angle

90.00

β Angle

90.00

γ Angle

152.94

Space Group

Amm2

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
9.62	9.1932	73.1	(1,-1,0)
13.03	6.7952	12.3	(0,0,1)
16.22	5.4645	2.7	(1,-1,1)
19.31	4.5966	3.0	(2,-2,0)
20.65	4.3016	65.6	(1,0,0)
23.36	3.8073	60.9	(2,-2,1)
24.49	3.6346	3.6	(1,0,1)
24.82	3.5873	1.4	(2,-1,0)
26.23	3.3976	37.5	(0,0,2)
28.00	3.1869	6.8	(1,-1,2)
28.13	3.1724	18.5	(2,-1,1)
28.13	3.1724	18.5	(1,-2,1)
31.64	2.8280	2.1	(3,-2,0)
31.64	2.8280	2.1	(2,-3,0)
32.04	2.7935	28.7	(3,-3,1)
32.78	2.7322	1.8	(2,-2,2)
33.61	2.6662	76.5	(1,0,2)
34.35	2.6109	100.0	(3,-2,1)
39.20	2.2983	9.0	(4,-4,0)
40.79	2.2122	20.6	(1,1,0)
41.55	2.1736	3.8	(3,-2,2)
42.01	2.1508	4.7	(2,0,0)
42.16	2.1433	5.2	(4,-3,1)
43.00	2.1035	1.5	(1,1,1)

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Energy Properties

Formation Energy/atom

-0.59146

eV/atom

Energy/atom

-21.28100

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2810

eV/atom

Volume/atom

19.74

Å³

c/a Ratio

0.7186

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

1.2397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3065

J/mol·K

Ω Parameter

0.9513

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.395%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4113

smaller = more stable mixing

VEC

2.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.010

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246797

Reference Citation

The crystal structure and related material properties of Li4Ca(ThSi2)3 were obtained from the Materials Project database (MP-ID: mp-3246797, 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_Li4Ca(ThSi2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.45557410
_cell_length_b   9.45557355
_cell_length_c   6.79519325
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.93982537
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ca(ThSi2)3
_chemical_formula_sum   'Li4 Ca1 Th3 Si6'
_cell_volume   276.38748454
_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  0.19094790  0.80905210  0.06640208  1.0
  Li  Li1  1  0.19094790  0.80905210  0.43359792  1.0
  Li  Li2  1  0.81094403  0.18905597  0.94497687  1.0
  Li  Li3  1  0.81094403  0.18905597  0.55502313  1.0
  Ca  Ca4  1  0.34211906  0.65788094  0.25000000  1.0
  Th  Th5  1  0.65741955  0.34258045  0.75000000  1.0
  Th  Th6  1  0.55129922  0.44870078  0.25000000  1.0
  Th  Th7  1  0.44758453  0.55241547  0.75000000  1.0
  Si  Si8  1  0.71457112  0.28542888  0.25000000  1.0
  Si  Si9  1  0.27821722  0.72178278  0.75000000  1.0
  Si  Si10  1  0.05985809  0.94014191  0.92747228  1.0
  Si  Si11  1  0.94264514  0.05735486  0.07196234  1.0
  Si  Si12  1  0.94264514  0.05735486  0.42803766  1.0
  Si  Si13  1  0.05985809  0.94014191  0.57252772  1.0

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