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ThGaRh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078694 · Space group: P-62m (#189)

Basic Information

Formula
ThGaRh
MP-ID
mp-1078694
Elements
3
Sites
9
Density
11.0074
g/cm³
Volume
183.14
ų
Cell a
7.2012
Å
Cell b
7.2012
Å
Cell c
4.0780
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
14.20 6.2364 4.4 (1,0,-1,0)
21.79 4.0780 12.9 (0,0,0,1)
24.73 3.6006 21.2 (2,-1,-1,0)
28.63 3.1182 8.0 (2,-2,0,0)
28.63 3.1182 15.9 (2,0,-2,0)
33.19 2.6991 100.0 (2,-1,-1,1)
36.27 2.4770 99.6 (2,0,-2,1)
38.18 2.3571 40.3 (3,-1,-2,0)
43.54 2.0788 6.5 (3,-3,0,0)
43.54 2.0788 13.0 (3,0,-3,0)
44.39 2.0408 15.2 (3,-1,-2,1)
44.43 2.0390 26.4 (0,0,0,2)
50.71 1.8003 4.5 (4,-2,-2,0)
50.71 1.8003 2.2 (2,2,-4,0)
51.51 1.7743 6.3 (2,-1,-1,2)
52.94 1.7297 20.5 (4,-1,-3,0)
53.71 1.7065 2.9 (2,-2,0,2)
53.71 1.7065 5.9 (2,0,-2,2)
57.91 1.5924 11.4 (4,-3,-1,1)
57.91 1.5924 22.7 (4,-1,-3,1)
59.99 1.5421 21.7 (3,-1,-2,2)
63.96 1.4557 12.4 (3,0,-3,2)
65.21 1.4307 1.6 (5,-2,-3,0)
69.01 1.3609 1.2 (5,-4,-1,0)
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Energy Properties

Formation Energy/atom
-0.90925
eV/atom
Energy/atom
-6.84467
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.3124
eV/atom
Volume/atom
20.35
ų
c/a Ratio
0.5663

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Th · 0.333
Element Family
Actinide
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
4.9278
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.334%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4002
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.876
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.430
Family
Th-rich Multi-Component
Matrix Element
Th · 0.333

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1078694
Reference Citation

The crystal structure and related material properties of ThGaRh were obtained from the Materials Project database (MP-ID: mp-1078694, 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_ThGaRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.20117509
_cell_length_b   7.20117509
_cell_length_c   4.07797002
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000852
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThGaRh
_chemical_formula_sum   'Th3 Ga3 Rh3'
_cell_volume   183.13922151
_cell_formula_units_Z   3
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  0.41514010  0.50000000  1.0
  Th  Th1  1  0.58485990  0.58485990  0.50000000  1.0
  Th  Th2  1  0.41514010  -0.00000000  0.50000000  1.0
  Ga  Ga3  1  -0.00000000  0.76639282  0.00000000  1.0
  Ga  Ga4  1  0.23360718  0.23360718  -0.00000000  1.0
  Ga  Ga5  1  0.76639282  -0.00000000  0.00000000  1.0
  Rh  Rh6  1  0.33333300  0.66666700  0.00000000  1.0
  Rh  Rh7  1  0.66666700  0.33333300  -0.00000000  1.0
  Rh  Rh8  1  0.00000000  0.00000000  0.50000000  1.0
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