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Th2Zn16Rh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297523 · Space group: C2/m (#12)

Basic Information

Formula
Th2Zn16Rh
MP-ID
mp-3297523
Elements
3
Sites
19
Density
8.7921
g/cm³
Volume
304.74
ų
Cell a
6.7600
Å
Cell b
6.8229
Å
Cell c
6.7600
Å
α Angle
82.56
°
β Angle
82.89
°
γ Angle
82.56
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.17 6.7204 7.1 (0,1,0)
17.63 5.0304 6.3 (0,1,1)
17.63 5.0304 6.3 (1,1,0)
17.77 4.9913 1.2 (1,0,1)
19.82 4.4806 4.2 (1,-1,0)
19.82 4.4806 4.2 (0,1,-1)
19.84 4.4743 11.4 (1,0,-1)
20.25 4.3858 6.1 (1,1,1)
23.89 3.7244 18.2 (1,1,-1)
23.97 3.7120 5.9 (1,-1,1)
26.53 3.3602 3.6 (0,2,0)
26.76 3.3316 6.7 (2,0,0)
28.33 3.1498 39.7 (1,2,0)
28.50 3.1321 31.2 (2,1,0)
28.62 3.1189 42.9 (2,0,1)
29.37 3.0413 4.8 (1,2,1)
29.56 3.0220 15.2 (2,1,1)
31.16 2.8702 5.8 (1,-2,0)
31.30 2.8580 2.2 (2,0,-1)
31.31 2.8568 3.8 (2,-1,0)
33.35 2.6869 6.5 (1,2,-1)
33.46 2.6782 5.3 (1,-1,-2)
33.46 2.6782 5.3 (2,1,-1)
33.58 2.6689 15.4 (2,-1,1)
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Energy Properties

Formation Energy/atom
-0.29725
eV/atom
Energy/atom
-16.80548
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.8055
eV/atom
Volume/atom
16.04
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
0.0013
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
Zn · 0.842
Element Family
3d-TM
Solute Fraction
0.158
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.5367
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
4.4618
J/mol·K
Ω Parameter
2.9426
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.168%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1838
smaller = more stable mixing
VEC
10.789
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.401
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4885
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.809
Family
Zn-based Alloy
Matrix Element
Zn · 0.842

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297523
Reference Citation

The crystal structure and related material properties of Th2Zn16Rh were obtained from the Materials Project database (MP-ID: mp-3297523, 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_Th2Zn16Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75999663
_cell_length_b   6.82285903
_cell_length_c   6.75999683
_cell_angle_alpha   82.56359511
_cell_angle_beta   82.88600157
_cell_angle_gamma   82.56360356
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Zn16Rh
_chemical_formula_sum   'Th2 Zn16 Rh1'
_cell_volume   304.74140878
_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  0.66635459  0.65840794  0.66635459  1.0
  Th  Th1  1  0.33364695  0.34159061  0.33364695  1.0
  Zn  Zn2  1  0.35045942  0.83642696  0.35046142  1.0
  Zn  Zn3  1  0.28896878  0.71297076  0.99760552  1.0
  Zn  Zn4  1  0.34857079  0.34948451  0.84150424  1.0
  Zn  Zn5  1  0.15849764  0.65051621  0.65142789  1.0
  Zn  Zn6  1  0.84150324  0.34948351  0.34857179  1.0
  Zn  Zn7  1  0.65142889  0.65051521  0.15849664  1.0
  Zn  Zn8  1  0.64953798  0.16357447  0.64953598  1.0
  Zn  Zn9  1  0.90546493  0.89215317  0.90546493  1.0
  Zn  Zn10  1  0.09453447  0.10784690  0.09453447  1.0
  Zn  Zn11  1  0.00000049  0.99999989  0.49999990  1.0
  Zn  Zn12  1  0.49999890  0.99999989  0.00000049  1.0
  Zn  Zn13  1  0.29913918  0.99999882  0.70086113  1.0
  Zn  Zn14  1  0.99760452  0.71297176  0.28896878  1.0
  Zn  Zn15  1  0.70086013  0.99999882  0.29914018  1.0
  Zn  Zn16  1  0.71103055  0.28702937  0.00239541  1.0
  Zn  Zn17  1  0.00239441  0.28702837  0.71103255  1.0
  Rh  Rh18  1  0.00000113  0.49999783  0.00000113  1.0
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