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Th2Fe2Si2C

High-Entropy Materials HEA

MP-ID: mp-1025382 · Space group: C2/m (#12)

Basic Information

Formula
Th2Fe2Si2C
MP-ID
mp-1025382
Elements
4
Sites
7
Density
9.0827
g/cm³
Volume
117.73
ų
Cell a
5.8069
Å
Cell b
5.8069
Å
Cell c
7.0566
Å
α Angle
52.87
°
β Angle
52.87
°
γ Angle
40.23
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
16.49 5.3759 13.0 (1,1,1)
21.27 4.1769 26.9 (1,1,0)
24.71 3.6036 92.2 (1,0,0)
25.24 3.5282 54.0 (1,1,2)
33.15 2.7028 23.4 (0,0,2)
33.33 2.6879 24.7 (2,2,2)
33.49 2.6755 39.8 (1,0,-1)
33.59 2.6682 67.2 (2,1,1)
34.56 2.5952 34.6 (1,1,-1)
34.70 2.5853 34.6 (2,2,1)
35.57 2.5241 100.0 (1,0,2)
35.66 2.5180 39.4 (2,1,2)
39.45 2.2843 29.6 (2,1,0)
39.75 2.2674 3.8 (1,1,3)
39.87 2.2608 19.7 (2,2,3)
45.41 1.9971 33.2 (1,-1,0)
47.31 1.9215 3.5 (1,0,-2)
47.52 1.9135 3.2 (3,2,2)
48.63 1.8721 1.9 (2,0,1)
50.12 1.8200 15.0 (3,2,3)
50.66 1.8019 9.9 (0,0,3)
50.66 1.8018 6.0 (2,0,0)
50.67 1.8016 2.1 (1,1,-2)
50.95 1.7924 18.8 (2,1,-1)
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Energy Properties

Formation Energy/atom
-0.62882
eV/atom
Energy/atom
-8.03588
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.0359
eV/atom
Volume/atom
16.82
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
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 0.286
Element Family
Actinide
Solute Fraction
0.714
Interstitial Fraction
0.429

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3518
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2387
J/mol·K
Ω Parameter
1.1384
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.885%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3936
smaller = more stable mixing
VEC
4.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.224
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9751
SS Former
0
Phase Tendency
AM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025382
Reference Citation

The crystal structure and related material properties of Th2Fe2Si2C were obtained from the Materials Project database (MP-ID: mp-1025382, 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_Th2Fe2Si2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80684865
_cell_length_b   5.80684865
_cell_length_c   7.05657761
_cell_angle_alpha   52.87290604
_cell_angle_beta   52.87290604
_cell_angle_gamma   40.23278660
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Fe2Si2C
_chemical_formula_sum   'Th2 Fe2 Si2 C1'
_cell_volume   117.72959346
_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
  Th  Th0  1  0.44073500  0.44073500  0.29834800  1.0
  Th  Th1  1  0.55926500  0.55926500  0.70165200  1.0
  Fe  Fe2  1  0.80607600  0.80607600  0.07713500  1.0
  Fe  Fe3  1  0.19392400  0.19392400  0.92286500  1.0
  Si  Si4  1  0.82792100  0.82792100  0.72481000  1.0
  Si  Si5  1  0.17207900  0.17207900  0.27519000  1.0
  C  C6  1  0.00000000  0.00000000  0.00000000  1.0
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