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Th2Al3Si2Ni3

High-Entropy Materials HEA

MP-ID: mp-3291984 · Space group: Ibam (#72)

Basic Information

Formula
Th2Al3Si2Ni3
MP-ID
mp-3291984
Elements
4
Sites
20
Density
7.6519
g/cm³
Volume
337.35
ų
Cell a
8.1875
Å
Cell b
8.1875
Å
Cell c
8.1875
Å
α Angle
138.51
°
β Angle
103.57
°
γ Angle
90.94
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.51 5.0651 73.8 (1,-1,1)
23.42 3.7985 2.3 (2,0,0)
23.50 3.7849 33.3 (2,0,-1)
23.50 3.7849 100.0 (1,1,0)
24.59 3.6205 2.3 (1,0,1)
24.86 3.5809 5.4 (2,1,-1)
27.53 3.2396 4.0 (2,-1,1)
30.84 2.8998 45.3 (1,-1,-1)
31.15 2.8710 43.1 (2,2,-2)
33.07 2.7092 3.4 (2,-1,-1)
34.48 2.6015 85.6 (3,-1,0)
34.48 2.6015 85.6 (1,-3,2)
35.44 2.5326 22.3 (2,-2,2)
35.68 2.5166 49.6 (2,-2,0)
35.68 2.5166 49.6 (0,0,2)
35.96 2.4977 96.6 (3,1,-1)
44.40 2.0402 84.4 (3,1,-3)
46.13 1.9677 1.3 (4,1,-2)
47.68 1.9075 1.9 (3,-3,1)
47.68 1.9074 2.1 (2,1,1)
48.08 1.8925 24.4 (4,0,-2)
50.28 1.8147 74.0 (4,-2,1)
50.63 1.8029 19.0 (3,-1,-2)
51.05 1.7890 4.7 (4,2,-3)
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Energy Properties

Formation Energy/atom
-0.76817
eV/atom
Energy/atom
-22.83212
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.8321
eV/atom
Volume/atom
16.87
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
0.0009
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
Al · 0.300
Element Family
PostTransition-Noble
Solute Fraction
0.700
Interstitial Fraction
0.200

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3662
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.3582
J/mol·K
Ω Parameter
0.9108
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.110%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2359
smaller = more stable mixing
VEC
5.100
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.440
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9855
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291984
Reference Citation

The crystal structure and related material properties of Th2Al3Si2Ni3 were obtained from the Materials Project database (MP-ID: mp-3291984, 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_Th2Al3Si2Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18749349
_cell_length_b   8.18749230
_cell_length_c   8.18749225
_cell_angle_alpha   138.51411779
_cell_angle_beta   103.56583185
_cell_angle_gamma   90.93502837
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Al3Si2Ni3
_chemical_formula_sum   'Th4 Al6 Si4 Ni6'
_cell_volume   337.35239474
_cell_formula_units_Z   2
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
  Th  Th0  1  0.37593286  0.62819510  0.74773775  1.0
  Th  Th1  1  0.62406714  0.37180490  0.25226225  1.0
  Th  Th2  1  0.11954165  0.87180490  0.24773775  1.0
  Th  Th3  1  0.88045835  0.12819510  0.75226225  1.0
  Al  Al4  1  0.00000000  0.75000000  0.75000000  1.0
  Al  Al5  1  0.00000000  0.25000000  0.25000000  1.0
  Al  Al6  1  0.75068086  0.50068086  0.75000000  1.0
  Al  Al7  1  0.24931914  0.99931914  0.75000000  1.0
  Al  Al8  1  0.24931914  0.49931914  0.25000000  1.0
  Al  Al9  1  0.75068086  0.00068086  0.25000000  1.0
  Si  Si10  1  0.25149271  0.38832405  0.86316866  1.0
  Si  Si11  1  0.74850729  0.61167595  0.13683134  1.0
  Si  Si12  1  0.52515438  0.88832405  0.63683134  1.0
  Si  Si13  1  0.47484562  0.11167595  0.36316866  1.0
  Ni  Ni14  1  0.99372374  0.62907862  0.36464512  1.0
  Ni  Ni15  1  0.26443350  0.12907862  0.13535488  1.0
  Ni  Ni16  1  0.50000000  0.75000000  0.25000000  1.0
  Ni  Ni17  1  0.50000000  0.25000000  0.75000000  1.0
  Ni  Ni18  1  0.00627626  0.37092138  0.63535488  1.0
  Ni  Ni19  1  0.73556650  0.87092138  0.86464512  1.0
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