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ThFe2SiC

High-Entropy Materials HEA

MP-ID: mp-569748 · Space group: Cmcm (#63)

Basic Information

Formula
ThFe2SiC
MP-ID
mp-569748
Elements
4
Sites
10
Density
9.0157
g/cm³
Volume
141.39
ų
Cell a
5.6902
Å
Cell b
5.6902
Å
Cell c
6.7901
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
139.98
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
16.58 5.3466 18.7 (1,-1,0)
21.15 4.2007 26.2 (1,-1,1)
24.32 3.6594 36.0 (1,0,0)
26.25 3.3951 18.5 (0,0,2)
27.69 3.2214 22.1 (1,0,1)
31.21 2.8661 28.5 (1,-1,2)
34.10 2.6294 31.0 (2,-1,0)
36.09 2.4889 100.0 (1,0,2)
36.11 2.4875 52.9 (2,-2,1)
36.65 2.4520 69.1 (2,-1,1)
43.07 2.1003 2.9 (2,-2,2)
43.42 2.0843 23.1 (1,-1,3)
46.64 1.9473 24.2 (1,1,0)
48.57 1.8746 2.8 (3,-2,0)
49.84 1.8297 2.6 (2,0,0)
50.51 1.8070 13.7 (3,-2,1)
51.74 1.7667 5.6 (2,0,1)
53.01 1.7274 5.7 (2,-2,3)
53.13 1.7238 6.2 (3,-3,1)
53.41 1.7154 22.2 (2,-1,3)
54.02 1.6975 7.9 (0,0,4)
54.31 1.6892 5.8 (1,1,2)
56.91 1.6179 4.1 (1,-1,4)
57.19 1.6107 10.9 (2,0,2)
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Energy Properties

Formation Energy/atom
-0.49783
eV/atom
Energy/atom
-8.29987
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.2999
eV/atom
Volume/atom
14.14
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
0.0002
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
Fe · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3322
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0757
J/mol·K
Ω Parameter
0.8651
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.236%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3977
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.800
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9610
SS Former
0
Phase Tendency
AM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-569748
Reference Citation

The crystal structure and related material properties of ThFe2SiC were obtained from the Materials Project database (MP-ID: mp-569748, 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_ThFe2SiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69018334
_cell_length_b   5.69018334
_cell_length_c   6.79010100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   139.97602481
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThFe2SiC
_chemical_formula_sum   'Th2 Fe4 Si2 C2'
_cell_volume   141.38805979
_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  0.05853800  0.94146200  0.25000000  1.0
  Th  Th1  1  0.94146200  0.05853800  0.75000000  1.0
  Fe  Fe2  1  0.33623500  0.66376500  0.06056900  1.0
  Fe  Fe3  1  0.33623500  0.66376500  0.43943100  1.0
  Fe  Fe4  1  0.66376500  0.33623500  0.93943100  1.0
  Fe  Fe5  1  0.66376500  0.33623500  0.56056900  1.0
  Si  Si6  1  0.77534900  0.22465100  0.25000000  1.0
  Si  Si7  1  0.22465100  0.77534900  0.75000000  1.0
  C  C8  1  0.50000000  0.50000000  0.50000000  1.0
  C  C9  1  0.50000000  0.50000000  0.00000000  1.0
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