Th(NiSn)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-980110 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Th(NiSn)2

MP-ID

mp-980110

Elements

Sites

Density

9.8877

g/cm³

Volume

197.11

Å³

Cell a

4.4266

Cell b

4.4266

Cell c

10.0593

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

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
21.94	4.0517	13.3	(1,0,1)
26.58	3.3531	7.5	(0,0,3)
28.52	3.1301	23.0	(1,1,0)
29.90	2.9887	11.7	(1,1,1)
33.53	2.6728	71.5	(1,0,3)
33.73	2.6575	100.0	(1,1,2)
35.70	2.5148	5.3	(0,0,4)
39.38	2.2881	1.1	(1,1,3)
40.77	2.2133	64.3	(2,0,0)
41.29	2.1866	3.1	(1,0,4)
46.31	1.9605	7.2	(1,1,4)
46.77	1.9424	4.0	(2,1,1)
49.33	1.8472	6.2	(2,0,3)
49.78	1.8316	21.9	(1,0,5)
53.77	1.7047	38.0	(2,1,3)
54.20	1.6924	2.8	(1,1,5)
55.29	1.6615	6.3	(2,0,4)
58.91	1.5679	4.8	(1,0,6)
59.02	1.5650	21.8	(2,2,0)
59.42	1.5555	2.2	(2,1,4)
62.88	1.4779	13.1	(1,1,6)
65.86	1.4182	2.8	(2,2,3)
66.23	1.4111	18.8	(2,1,5)
66.83	1.3998	4.3	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.52302

eV/atom

Energy/atom

-5.92168

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.9140

eV/atom

Volume/atom

19.71

Å³

c/a Ratio

2.2725

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

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

1.0021

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.282%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2550

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.520

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.606

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.400

Related Tasks

Related computation task IDs (5)

aaadnayu aaadrmtd aaaemmwf aaaeucmm aaafwzfa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980110

Reference Citation

The crystal structure and related material properties of Th(NiSn)2 were obtained from the Materials Project database (MP-ID: mp-980110, 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_Th(NiSn)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42661378
_cell_length_b   4.42661378
_cell_length_c   10.05925648
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th(NiSn)2
_chemical_formula_sum   'Th2 Ni4 Sn4'
_cell_volume   197.11022094
_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  0.75000100  0.75000100  0.23283497  1.0
  Th  Th1  1  0.25000000  0.25000000  0.76716503  1.0
  Ni  Ni2  1  0.75000100  0.25000000  0.00000000  1.0
  Ni  Ni3  1  0.25000000  0.75000100  0.00000000  1.0
  Ni  Ni4  1  0.25000000  0.25000000  0.37334483  1.0
  Ni  Ni5  1  0.75000100  0.75000100  0.62665417  1.0
  Sn  Sn6  1  0.25000000  0.25000000  0.12548596  1.0
  Sn  Sn7  1  0.75000100  0.25000000  0.50000000  1.0
  Sn  Sn8  1  0.25000000  0.75000100  0.50000000  1.0
  Sn  Sn9  1  0.75000100  0.75000100  0.87451404  1.0

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