ThSiPt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025098 · Space group: I4_1md (#109)

Materials Project API

Basic Information

Formula

ThSiPt

MP-ID

mp-1025098

Elements

Sites

Density

11.8014

g/cm³

Volume

128.10

Å³

Cell a

4.1696

Cell b

4.1695

Cell c

7.9352

α Angle

105.22

β Angle

105.22

γ Angle

89.99

Space Group

I4_1md

Point Group

4mm

Crystal System

Tetragonal

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
22.15	4.0125	8.2	(1,0,0)
22.15	4.0124	8.2	(0,1,0)
22.16	4.0117	8.1	(1,0,-1)
22.16	4.0117	8.1	(0,1,-1)
24.16	3.6842	46.5	(0,0,2)
28.07	3.1794	45.6	(1,0,1)
28.07	3.1794	45.5	(0,1,1)
28.08	3.1783	45.6	(1,0,-2)
28.08	3.1783	45.5	(0,1,-2)
32.71	2.7381	100.0	(1,1,0)
32.72	2.7371	99.9	(1,1,-2)
32.72	2.7371	99.9	(1,-1,-1)
32.72	2.7371	99.9	(1,-1,1)
37.36	2.4072	49.2	(0,1,2)
37.36	2.4072	49.2	(1,0,2)
37.37	2.4064	49.1	(1,0,-3)
37.37	2.4064	49.1	(0,1,-3)
43.40	2.0848	70.8	(2,0,-1)
43.41	2.0848	70.8	(0,2,-1)
48.43	1.8796	22.8	(0,1,3)
48.43	1.8796	22.9	(1,0,3)
48.44	1.8791	22.9	(1,0,-4)
48.44	1.8790	22.8	(0,1,-4)
49.25	1.8502	1.1	(2,1,-1)

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Energy Properties

Formation Energy/atom

-1.27557

eV/atom

Energy/atom

-45.85448

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.8545

eV/atom

Volume/atom

21.35

Å³

c/a Ratio

1.9031

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Th · 0.333

Element Family

Actinide

Solute Fraction

0.667

Interstitial Fraction

0.333

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

2.4029

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.963%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4034

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.403

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Th-rich Multi-Component

Matrix Element

Th · 0.333

Related Tasks

Related computation task IDs (5)

aaadonyg aaadwazx aaaemacn aaaeprqk aaafbnst

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025098

Reference Citation

The crystal structure and related material properties of ThSiPt were obtained from the Materials Project database (MP-ID: mp-1025098, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_ThSiPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16958489
_cell_length_b   4.16952850
_cell_length_c   7.93518995
_cell_angle_alpha   105.21559137
_cell_angle_beta   105.21649622
_cell_angle_gamma   89.98689947
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSiPt
_chemical_formula_sum   'Th2 Si2 Pt2'
_cell_volume   128.10220756
_cell_formula_units_Z   2
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  0.58047922  0.58039421  0.16092876  1.0
  Th  Th1  1  0.83041548  0.33050347  0.66097411  1.0
  Si  Si2  1  0.00010128  0.00015529  0.00017937  1.0
  Si  Si3  1  0.25013011  0.75007955  0.50013206  1.0
  Pt  Pt4  1  0.16646693  0.16635846  0.33284470  1.0
  Pt  Pt5  1  0.41640498  0.91650702  0.83294099  1.0

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