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Th(CrSi)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5400 · Space group: I4/mmm (#139)

Basic Information

Formula
Th(CrSi)2
MP-ID
mp-5400
Elements
3
Sites
5
Density
7.6802
g/cm³
Volume
84.80
ų
Cell a
5.9986
Å
Cell b
5.9986
Å
Cell c
5.9986
Å
α Angle
141.00
°
β Angle
141.00
°
γ Angle
56.33
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
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
16.77 5.2882 17.6 (1,1,-1)
23.76 3.7450 82.6 (1,0,-1)
31.60 2.8316 18.7 (1,-1,0)
33.88 2.6461 72.4 (2,1,-2)
33.90 2.6441 19.8 (2,2,-2)
35.98 2.4962 100.0 (2,0,-1)
45.29 2.0022 35.1 (1,-1,1)
47.02 1.9325 1.8 (3,1,-2)
48.62 1.8725 6.0 (2,0,-2)
48.68 1.8704 27.6 (3,2,-3)
51.78 1.7657 22.1 (2,-1,-1)
51.87 1.7627 1.1 (3,3,-3)
57.74 1.5966 32.0 (3,0,-2)
57.76 1.5962 17.0 (3,1,-3)
62.02 1.4965 19.0 (4,2,-3)
65.98 1.4158 11.2 (2,-2,0)
66.10 1.4136 5.8 (4,3,-4)
68.62 1.3676 2.4 (3,-1,-1)
68.67 1.3668 20.1 (4,1,-3)
71.20 1.3243 4.4 (2,-1,-2)
71.28 1.3231 2.0 (4,2,-4)
71.34 1.3221 4.4 (4,4,-4)
75.00 1.2663 3.8 (2,-2,1)
76.28 1.2483 7.2 (3,0,-3)
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Energy Properties

Formation Energy/atom
-0.31824
eV/atom
Energy/atom
-24.55213
eV/atom
Energy above Hull
0.0775
eV/atom
Uncorrected Energy
-7.9273
eV/atom
Volume/atom
16.96
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0251
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.023880
μB/ų

Elastic Properties

KVRH
134.222
GPa
GVRH
45.909
GPa
Young's Modulus E
123.631
GPa
Poisson Ratio ν
0.346
Pugh Ratio K/G
2.924
Vickers Hardness Est.
2.347
GPa
Ductility
Brittle
Anisotropy
0.659
Lame λ
103.616
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 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
0.6749
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.552%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2200
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.600
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.555
Family
Cr-rich Multi-Component
Matrix Element
Cr · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6590
Homogeneous Poisson ν
0.3460
Debye Temperature
429.0
K
Sound Velocity
2,747.6
m/s
Homogeneity
0.3460

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5400
Reference Citation

The crystal structure and related material properties of Th(CrSi)2 were obtained from the Materials Project database (MP-ID: mp-5400, 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(CrSi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99857435
_cell_length_b   5.99857435
_cell_length_c   5.99857435
_cell_angle_alpha   141.00320727
_cell_angle_beta   141.00320727
_cell_angle_gamma   56.33319196
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th(CrSi)2
_chemical_formula_sum   'Th1 Cr2 Si2'
_cell_volume   84.79829652
_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
  Cr  Cr1  1  0.75000000  0.25000000  0.50000000  1.0
  Cr  Cr2  1  0.25000000  0.75000000  0.50000000  1.0
  Si  Si3  1  0.62213000  0.62213000  0.00000000  1.0
  Si  Si4  1  0.37787000  0.37787000  0.00000000  1.0
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