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Th4CoSi6Ag

High-Entropy Materials HEA

MP-ID: mp-3253070 · Space group: Fmm2 (#42)

Basic Information

Formula
Th4CoSi6Ag
MP-ID
mp-3253070
Elements
4
Sites
12
Density
8.4929
g/cm³
Volume
247.04
ų
Cell a
8.2530
Å
Cell b
8.1435
Å
Cell c
5.9245
Å
α Angle
69.81
°
β Angle
67.83
°
γ Angle
42.36
°
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
16.25 5.4556 1.9 (1,0,0)
20.68 4.2951 19.0 (1,0,1)
24.19 3.6793 3.3 (2,1,0)
24.27 3.6676 1.1 (2,1,1)
25.22 3.5314 44.2 (1,2,1)
25.28 3.5236 21.1 (2,2,0)
32.83 2.7278 100.0 (2,0,0)
32.88 2.7242 50.4 (3,2,1)
33.60 2.6670 1.1 (2,3,1)
42.07 2.1476 17.3 (2,0,2)
44.40 2.0404 14.8 (0,2,2)
44.50 2.0359 28.7 (3,4,1)
49.45 1.8430 4.6 (1,-2,-1)
49.55 1.8397 2.2 (2,4,0)
49.55 1.8397 6.5 (4,2,0)
49.69 1.8349 7.5 (3,0,1)
49.69 1.8349 7.5 (3,2,3)
49.72 1.8338 7.2 (4,2,2)
51.78 1.7657 6.5 (2,4,2)
51.90 1.7618 3.3 (4,4,0)
56.34 1.6331 5.5 (1,4,1)
56.34 1.6331 16.5 (3,0,-1)
56.45 1.6300 10.2 (5,4,1)
62.82 1.4792 5.3 (2,-2,0)
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Energy Properties

Formation Energy/atom
-0.70637
eV/atom
Energy/atom
-32.46751
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.4675
eV/atom
Volume/atom
20.59
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
1.1269
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3693
J/mol·K
Ω Parameter
2.2295
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.285%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2836
smaller = more stable mixing
VEC
4.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.559
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-3253070
Reference Citation

The crystal structure and related material properties of Th4CoSi6Ag were obtained from the Materials Project database (MP-ID: mp-3253070, 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_Th4CoSi6Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.25298995
_cell_length_b   8.14347388
_cell_length_c   5.92452711
_cell_angle_alpha   69.80906319
_cell_angle_beta   67.83378479
_cell_angle_gamma   42.35715157
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th4CoSi6Ag
_chemical_formula_sum   'Th4 Co1 Si6 Ag1'
_cell_volume   247.03538712
_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  0.74583917  0.74583917  0.75416083  1.0
  Th  Th1  1  0.75914394  0.25061784  0.74938216  1.0
  Th  Th2  1  0.24583917  0.24583917  0.25416083  1.0
  Th  Th3  1  0.25061784  0.75914394  0.24085606  1.0
  Co  Co4  1  0.66428164  0.66428164  0.33571836  1.0
  Si  Si5  1  0.82499118  0.34894465  0.17500882  1.0
  Si  Si6  1  0.67989178  0.15819706  0.32010822  1.0
  Si  Si7  1  0.15819706  0.67989178  0.84180294  1.0
  Si  Si8  1  0.34894465  0.82499118  0.65105535  1.0
  Si  Si9  1  0.16329869  0.16329869  0.83670131  1.0
  Si  Si10  1  0.82292856  0.82292856  0.17707144  1.0
  Ag  Ag11  1  0.33602532  0.33602532  0.66397468  1.0
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