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Th4FeCuSi6

High-Entropy Materials HEA

MP-ID: mp-3253464 · Space group: Fmm2 (#42)

Basic Information

Formula
Th4FeCuSi6
MP-ID
mp-3253464
Elements
4
Sites
12
Density
8.3553
g/cm³
Volume
241.68
ų
Cell a
8.1930
Å
Cell b
8.0812
Å
Cell c
5.8825
Å
α Angle
69.83
°
β Angle
67.80
°
γ Angle
42.37
°
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
20.82 4.2675 31.4 (1,0,1)
24.37 3.6520 1.4 (2,1,0)
25.42 3.5040 64.4 (1,2,1)
25.47 3.4969 31.9 (2,2,0)
33.08 2.7081 100.0 (2,0,0)
33.08 2.7081 33.3 (0,0,2)
33.12 2.7048 66.3 (1,2,-1)
42.36 2.1337 22.2 (2,0,2)
44.77 2.0244 18.9 (0,2,2)
44.86 2.0203 18.6 (3,4,1)
44.86 2.0203 18.6 (3,2,-1)
49.86 1.8290 7.3 (1,-2,-1)
49.95 1.8260 14.3 (4,2,0)
50.05 1.8224 22.1 (1,-2,1)
50.08 1.8214 10.9 (0,2,-2)
52.21 1.7520 4.9 (2,4,2)
52.21 1.7520 4.9 (2,0,-2)
52.32 1.7485 4.8 (4,4,0)
56.81 1.6207 14.5 (1,4,1)
56.81 1.6207 14.5 (3,0,-1)
56.91 1.6179 14.2 (3,4,-1)
63.33 1.4686 6.8 (2,-2,0)
63.33 1.4686 6.8 (2,2,4)
63.40 1.4670 26.8 (1,4,-1)
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Energy Properties

Formation Energy/atom
-0.70051
eV/atom
Energy/atom
-31.68416
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.6842
eV/atom
Volume/atom
20.14
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.9849
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004080
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
1.1269
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3693
J/mol·K
Ω Parameter
1.9658
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.578%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2794
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.639
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8129
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253464
Reference Citation

The crystal structure and related material properties of Th4FeCuSi6 were obtained from the Materials Project database (MP-ID: mp-3253464, 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_Th4FeCuSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19299119
_cell_length_b   8.08124439
_cell_length_c   5.88249386
_cell_angle_alpha   69.82847363
_cell_angle_beta   67.79865001
_cell_angle_gamma   42.37287326
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th4FeCuSi6
_chemical_formula_sum   'Th4 Fe1 Cu1 Si6'
_cell_volume   241.67888517
_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  0.74710256  0.74710256  0.75289744  1.0
  Th  Th1  1  0.75381449  0.25205202  0.74794798  1.0
  Th  Th2  1  0.24710256  0.24710256  0.25289744  1.0
  Th  Th3  1  0.25205202  0.75381449  0.24618551  1.0
  Fe  Fe4  1  0.66660281  0.66660281  0.33339719  1.0
  Cu  Cu5  1  0.33444060  0.33444060  0.66555940  1.0
  Si  Si6  1  0.82780323  0.34420209  0.17219677  1.0
  Si  Si7  1  0.66510710  0.16641553  0.33489290  1.0
  Si  Si8  1  0.16641553  0.66510710  0.83358447  1.0
  Si  Si9  1  0.34420209  0.82780323  0.65579791  1.0
  Si  Si10  1  0.16900884  0.16900884  0.83099116  1.0
  Si  Si11  1  0.82634617  0.82634617  0.17365383  1.0
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