Navigation

HEAS Data Platform · Materials Science Database

Li2Ac3ThSi6

High-Entropy Materials HEA

MP-ID: mp-3253520 · Space group: Fmm2 (#42)

Basic Information

Formula
Li2Ac3ThSi6
MP-ID
mp-3253520
Elements
4
Sites
12
Density
6.5225
g/cm³
Volume
278.88
ų
Cell a
8.6306
Å
Cell b
8.5106
Å
Cell c
6.1491
Å
α Angle
70.03
°
β Angle
67.94
°
γ Angle
42.04
°
Space Group
Fmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
19.89 4.4647 100.0 (1,0,1)
24.10 3.6931 84.7 (2,2,0)
24.25 3.6698 83.3 (1,0,-1)
24.26 3.6695 83.2 (1,2,1)
31.44 2.8458 66.7 (1,2,-1)
31.44 2.8457 66.7 (3,2,1)
31.56 2.8350 66.2 (0,0,2)
31.56 2.8350 66.2 (2,0,0)
31.56 2.8350 66.2 (0,2,0)
31.56 2.8348 66.2 (2,2,2)
40.40 2.2324 40.1 (2,0,2)
42.48 2.1278 35.4 (3,2,-1)
42.49 2.1276 35.4 (3,4,1)
42.77 2.1142 34.8 (0,2,2)
47.33 1.9208 11.7 (2,2,-2)
47.33 1.9208 11.7 (4,2,0)
47.33 1.9207 11.7 (2,4,0)
47.33 1.9206 11.7 (4,4,2)
47.59 1.9108 11.4 (1,-2,-1)
47.59 1.9108 11.4 (1,2,3)
47.60 1.9105 14.2 (0,2,-2)
47.60 1.9104 14.2 (4,2,2)
47.68 1.9072 14.1 (1,-2,1)
47.68 1.9072 14.1 (1,0,3)
Get direct link

Energy Properties

Formation Energy/atom
-0.63536
eV/atom
Energy/atom
-28.70233
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-28.7023
eV/atom
Volume/atom
23.24
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

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
1.1988
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9672
J/mol·K
Ω Parameter
2.3691
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.682%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4104
smaller = more stable mixing
VEC
2.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8648
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253520
Reference Citation

The crystal structure and related material properties of Li2Ac3ThSi6 were obtained from the Materials Project database (MP-ID: mp-3253520, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li2Ac3ThSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63056588
_cell_length_b   8.51062245
_cell_length_c   6.14912346
_cell_angle_alpha   70.02943073
_cell_angle_beta   67.94450348
_cell_angle_gamma   42.03896633
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ac3ThSi6
_chemical_formula_sum   'Li2 Ac3 Th1 Si6'
_cell_volume   278.88413259
_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  0.66278965  0.66957189  0.33099713  1.0
  Li  Li1  1  0.33071472  0.33751872  0.66277278  1.0
  Ac  Ac2  1  0.75106797  0.74887100  0.75110980  1.0
  Ac  Ac3  1  0.75409719  0.24579219  0.75405842  1.0
  Ac  Ac4  1  0.25106963  0.24887457  0.25109423  1.0
  Th  Th5  1  0.23943117  0.76054090  0.23932909  1.0
  Si  Si6  1  0.83123735  0.33009831  0.17025040  1.0
  Si  Si7  1  0.66988950  0.16864854  0.33156285  1.0
  Si  Si8  1  0.17020768  0.66838015  0.83122945  1.0
  Si  Si9  1  0.33164244  0.82965942  0.66985094  1.0
  Si  Si10  1  0.16560016  0.15777753  0.84215592  1.0
  Si  Si11  1  0.84225452  0.83426479  0.16559101  1.0
Get direct link