Th2Si2PtRh3

High-Entropy Materials HEA

MP-ID: mp-3252167 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Th2Si2PtRh3

MP-ID

mp-3252167

Elements

Sites

Density

11.2824

g/cm³

Volume

150.72

Å³

Cell a

9.4950

Cell b

9.4950

Cell c

4.0532

α Angle

90.00

β Angle

90.00

γ Angle

155.64

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
9.53	9.2813	8.9	(1,-1,0)
19.13	4.6406	1.4	(2,-2,0)
23.96	3.7144	7.9	(1,-1,1)
26.50	3.3631	9.7	(2,-1,0)
28.86	3.0938	20.8	(3,-3,0)
31.77	2.8164	7.8	(1,0,1)
32.89	2.7232	9.3	(2,-3,0)
32.89	2.7232	9.3	(3,-2,0)
34.66	2.5881	100.0	(2,-1,1)
36.54	2.4592	20.3	(3,-3,1)
44.72	2.0266	17.0	(0,0,2)
45.02	2.0137	11.4	(4,-4,1)
45.27	2.0033	16.4	(1,1,0)
49.72	1.8338	6.1	(4,-5,0)
49.72	1.8338	6.1	(5,-4,0)
51.85	1.7632	1.1	(0,2,1)
51.85	1.7632	1.1	(2,0,1)
52.74	1.7358	3.1	(2,-1,2)
54.10	1.6952	7.4	(3,-3,2)
54.58	1.6815	3.6	(2,-4,0)
54.58	1.6815	3.6	(4,-2,0)
54.96	1.6707	3.2	(4,-5,1)
54.96	1.6707	3.2	(5,-4,1)
56.61	1.6258	8.2	(3,-2,2)

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Energy Properties

Formation Energy/atom

-1.20292

eV/atom

Energy/atom

-37.25223

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.2522

eV/atom

Volume/atom

18.84

Å³

c/a Ratio

0.4269

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.375

Element Family

4d-TM

Solute Fraction

0.625

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3209

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9819

J/mol·K

Ω Parameter

2.3155

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.415%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4007

smaller = more stable mixing

VEC

6.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.697

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdaxj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252167

Reference Citation

The crystal structure and related material properties of Th2Si2PtRh3 were obtained from the Materials Project database (MP-ID: mp-3252167, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Th2Si2PtRh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49498604
_cell_length_b   9.49498710
_cell_length_c   4.05314791
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   155.64033291
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2Si2PtRh3
_chemical_formula_sum   'Th2 Si2 Pt1 Rh3'
_cell_volume   150.71845406
_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  0.10360554  0.89639446  0.75000000  1.0
  Th  Th1  1  0.90042995  0.09957005  0.25000000  1.0
  Si  Si2  1  0.31891973  0.68108027  0.75000000  1.0
  Si  Si3  1  0.68206836  0.31793164  0.25000000  1.0
  Pt  Pt4  1  0.55051031  0.44948969  0.25000000  1.0
  Rh  Rh5  1  0.44614181  0.55385819  0.75000000  1.0
  Rh  Rh6  1  0.24923429  0.75076571  0.25000000  1.0
  Rh  Rh7  1  0.74909001  0.25090999  0.75000000  1.0

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