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Tb3Th(CuSi3)2

High-Entropy Materials HEA

MP-ID: mp-3253060 · Space group: Fmm2 (#42)

Basic Information

Formula
Tb3Th(CuSi3)2
MP-ID
mp-3253060
Elements
4
Sites
12
Density
7.2743
g/cm³
Volume
229.28
ų
Cell a
8.0608
Å
Cell b
7.9822
Å
Cell c
5.7626
Å
α Angle
69.68
°
β Angle
68.22
°
γ Angle
42.10
°
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
16.68 5.3154 3.6 (1,0,0)
21.40 4.1515 14.7 (1,0,1)
22.24 3.9966 2.0 (0,1,1)
24.75 3.5971 1.0 (2,1,0)
24.75 3.5971 3.0 (1,1,-1)
25.02 3.5585 1.7 (2,1,1)
25.75 3.4596 39.6 (1,0,-1)
25.79 3.4548 19.7 (2,2,0)
33.72 2.6577 100.0 (2,0,0)
33.75 2.6555 25.0 (3,2,1)
33.75 2.6555 25.0 (1,2,-1)
34.92 2.5697 1.5 (2,0,1)
43.60 2.0757 17.0 (2,0,2)
45.39 1.9983 15.2 (0,2,2)
45.45 1.9955 15.1 (3,2,-1)
45.45 1.9955 15.1 (3,4,1)
50.70 1.8006 3.5 (1,-2,-1)
50.76 1.7985 1.7 (4,2,0)
50.76 1.7985 5.2 (2,2,-2)
51.33 1.7799 12.6 (3,0,1)
51.35 1.7793 3.1 (4,2,2)
51.35 1.7793 3.1 (0,2,-2)
52.93 1.7298 2.9 (2,0,-2)
52.93 1.7298 2.9 (2,4,2)
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Energy Properties

Formation Energy/atom
-0.79016
eV/atom
Energy/atom
-20.91438
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.9144
eV/atom
Volume/atom
19.11
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
1.1988
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.9672
J/mol·K
Ω Parameter
2.6020
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.444%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3571
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-6.333
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8648
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3253060
Reference Citation

The crystal structure and related material properties of Tb3Th(CuSi3)2 were obtained from the Materials Project database (MP-ID: mp-3253060, 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_Tb3Th(CuSi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.06082743
_cell_length_b   7.98217165
_cell_length_c   5.76256757
_cell_angle_alpha   69.68089185
_cell_angle_beta   68.22113819
_cell_angle_gamma   42.09797772
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Th(CuSi3)2
_chemical_formula_sum   'Tb3 Th1 Cu2 Si6'
_cell_volume   229.28227838
_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
  Tb  Tb0  1  0.24957465  0.25042635  0.24957365  1.0
  Tb  Tb1  1  0.74957365  0.75042535  0.74957465  1.0
  Tb  Tb2  1  0.75621556  0.24378544  0.75621356  1.0
  Th  Th3  1  0.24475692  0.75524408  0.24475492  1.0
  Cu  Cu4  1  0.66831934  0.66504908  0.33494992  1.0
  Cu  Cu5  1  0.33495092  0.33168066  0.66831834  1.0
  Si  Si6  1  0.82638829  0.83319565  0.16680335  1.0
  Si  Si7  1  0.83041297  0.33995988  0.17130019  1.0
  Si  Si8  1  0.66004012  0.16958703  0.34167304  1.0
  Si  Si9  1  0.34167404  0.82869881  0.66003912  1.0
  Si  Si10  1  0.17130119  0.65832596  0.83041197  1.0
  Si  Si11  1  0.16680435  0.17361171  0.82638729  1.0
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