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Tm(SiRh)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8528 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm(SiRh)2
MP-ID
mp-8528
Elements
3
Sites
5
Density
8.9734
g/cm³
Volume
79.74
ų
Cell a
4.0179
Å
Cell b
4.0179
Å
Cell c
5.6983
Å
α Angle
110.64
°
β Angle
110.64
°
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
17.96 4.9395 2.1 (0,0,1)
23.91 3.7219 31.2 (1,0,0)
35.24 2.5469 31.7 (1,0,1)
36.38 2.4698 17.9 (0,0,2)
36.48 2.4628 100.0 (1,1,0)
45.13 2.0090 35.5 (2,0,-1)
48.86 1.8639 2.8 (1,1,1)
51.55 1.7730 8.6 (1,0,2)
51.55 1.7730 2.9 (0,1,-3)
51.71 1.7679 4.2 (2,1,-1)
51.71 1.7679 4.2 (2,-1,0)
58.52 1.5773 11.0 (2,1,0)
58.52 1.5773 3.7 (2,-1,1)
59.29 1.5585 4.3 (0,2,1)
59.29 1.5585 13.0 (2,0,-3)
65.53 1.4246 16.8 (1,1,2)
65.73 1.4206 5.7 (2,2,-2)
65.73 1.4206 5.7 (2,-2,0)
70.76 1.3315 1.9 (1,0,3)
70.89 1.3294 1.1 (1,2,1)
70.89 1.3294 5.6 (2,1,1)
70.89 1.3294 2.2 (2,-1,2)
71.02 1.3272 1.6 (3,0,-1)
76.84 1.2406 2.5 (3,0,-3)
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Energy Properties

Formation Energy/atom
-1.10793
eV/atom
Energy/atom
-7.12028
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.3734
eV/atom
Volume/atom
15.95
ų
c/a Ratio
1.4182

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
157.698
GPa
GVRH
86.030
GPa
Young's Modulus E
218.379
GPa
Poisson Ratio ν
0.269
Pugh Ratio K/G
1.833
Vickers Hardness Est.
10.332
GPa
Ductility
Brittle
Anisotropy
0.224
Lame λ
100.345
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.400
Element Family
Metalloid-Nonmetal
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
3.3944
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.664%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3765
smaller = more stable mixing
VEC
7.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.995
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
C
Score
0.441
Family
Si-rich Multi-Component
Matrix Element
Si · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2240
Homogeneous Poisson ν
0.2690
Debye Temperature
480.9
K
Sound Velocity
3,445.4
m/s
Homogeneity
0.2690

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8528
Reference Citation

The crystal structure and related material properties of Tm(SiRh)2 were obtained from the Materials Project database (MP-ID: mp-8528, 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_Tm(SiRh)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01791418
_cell_length_b   4.01791425
_cell_length_c   5.69831598
_cell_angle_alpha   110.64353409
_cell_angle_beta   110.64353885
_cell_angle_gamma   89.99998874
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm(SiRh)2
_chemical_formula_sum   'Tm1 Si2 Rh2'
_cell_volume   79.74201774
_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
  Tm  Tm0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Si  Si1  1  0.62097723  0.62097723  0.24195446  1.0
  Si  Si2  1  0.37902277  0.37902277  0.75804554  1.0
  Rh  Rh3  1  0.25000000  0.75000000  0.50000000  1.0
  Rh  Rh4  1  0.75000000  0.25000000  0.50000000  1.0
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