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Th(CuSi)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5948 · Space group: I4/mmm (#139)

Basic Information

Formula
Th(CuSi)2
MP-ID
mp-5948
Elements
3
Sites
5
Density
8.3506
g/cm³
Volume
82.58
ų
Cell a
4.1134
Å
Cell b
4.1134
Å
Cell c
5.6817
Å
α Angle
111.22
°
β Angle
111.22
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
18.18 4.8808 9.2 (0,0,1)
23.47 3.7906 71.0 (1,0,-1)
23.47 3.7906 23.7 (1,0,0)
30.74 2.9086 15.1 (1,1,-1)
35.17 2.5520 54.8 (1,0,-2)
35.17 2.5520 18.3 (1,0,1)
35.94 2.4986 100.0 (1,1,-2)
35.94 2.4986 33.3 (1,-1,1)
36.83 2.4404 22.0 (0,0,2)
44.03 2.0567 24.9 (0,2,-1)
44.03 2.0567 24.9 (2,0,-1)
48.00 1.8953 1.8 (0,2,-2)
50.49 1.8078 9.9 (1,2,-2)
50.49 1.8078 13.3 (2,1,-1)
50.49 1.8078 3.3 (2,-1,0)
51.84 1.7637 6.4 (1,0,-3)
51.84 1.7637 19.1 (0,1,-3)
57.56 1.6014 13.5 (2,1,-3)
57.56 1.6014 13.5 (1,2,0)
57.56 1.6014 9.0 (2,1,0)
58.71 1.5727 5.6 (0,2,-3)
58.71 1.5727 11.3 (0,2,1)
58.71 1.5727 5.6 (2,0,1)
64.02 1.4543 8.0 (2,2,-2)
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Energy Properties

Formation Energy/atom
-0.54967
eV/atom
Energy/atom
-5.84225
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.1391
eV/atom
Volume/atom
16.52
ų
c/a Ratio
1.3813

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
133.026
GPa
GVRH
75.141
GPa
Young's Modulus E
189.704
GPa
Poisson Ratio ν
0.262
Pugh Ratio K/G
1.770
Vickers Hardness Est.
9.829
GPa
Ductility
Brittle
Anisotropy
0.270
Lame λ
82.932
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 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
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.1836
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.552%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2400
smaller = more stable mixing
VEC
6.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.160
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.606
Family
Cu-rich Multi-Component
Matrix Element
Cu · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2700
Homogeneous Poisson ν
0.2620
Debye Temperature
512.0
K
Sound Velocity
3,335.1
m/s
Homogeneity
0.2620

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5948
Reference Citation

The crystal structure and related material properties of Th(CuSi)2 were obtained from the Materials Project database (MP-ID: mp-5948, 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_Th(CuSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11342076
_cell_length_b   4.11342203
_cell_length_c   5.68171074
_cell_angle_alpha   111.22233853
_cell_angle_beta   111.22234519
_cell_angle_gamma   89.99999315
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th(CuSi)2
_chemical_formula_sum   'Th1 Cu2 Si2'
_cell_volume   82.58342583
_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  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu2  1  0.25000000  0.75000000  0.50000000  1.0
  Si  Si3  1  0.62256145  0.62256145  0.24512290  1.0
  Si  Si4  1  0.37743855  0.37743855  0.75487710  1.0
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