ThNiSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672375 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ThNiSn

MP-ID

mp-672375

Elements

Sites

Density

7.8731

g/cm³

Volume

86.36

Å³

Cell a

4.9614

Cell b

4.9614

Cell c

4.9614

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
21.94	4.0510	73.2	(1,1,1)
36.21	2.4807	100.0	(2,1,1)
42.74	2.1155	40.2	(2,2,1)
52.14	1.7541	17.8	(2,2,0)
57.23	1.6097	17.5	(3,2,2)
65.13	1.4322	36.8	(3,3,2)
69.63	1.3503	13.2	(3,3,3)
76.86	1.2404	11.6	(4,2,2)
81.09	1.1860	13.4	(4,3,2)
88.04	1.1094	17.1	(4,3,1)

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Energy Properties

Formation Energy/atom

0.32072

eV/atom

Energy/atom

-5.41380

eV/atom

Energy above Hull

1.0101

eV/atom

Uncorrected Energy

-5.4138

eV/atom

Volume/atom

28.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.000

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

1.6548

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.077%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3000

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Th-rich Multi-Component

Matrix Element

Th · 0.333

Related Tasks

Related computation task IDs (5)

aaadmqjq aaadsris aaadyins aaaeuotb aaafsckj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672375

Reference Citation

The crystal structure and related material properties of ThNiSn were obtained from the Materials Project database (MP-ID: mp-672375, 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_ThNiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96138362
_cell_length_b   4.96138362
_cell_length_c   4.96138362
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThNiSn
_chemical_formula_sum   'Th1 Ni1 Sn1'
_cell_volume   86.35618081
_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  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn2  1  0.50000000  0.50000000  0.50000000  1.0

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