ThSiNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077789 · Space group: I4_1md (#109)

Materials Project API

Basic Information

Formula

ThSiNi

MP-ID

mp-1077789

Elements

Sites

Density

9.0976

g/cm³

Volume

116.38

Å³

Cell a

7.5480

Cell b

7.5480

Cell c

7.5480

α Angle

148.60

β Angle

148.60

γ Angle

45.00

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
22.68	3.9206	36.4	(1,0,-1)
25.55	3.4866	19.9	(2,2,-2)
29.10	3.0688	53.6	(2,1,-2)
33.58	2.6688	100.0	(2,0,-1)
39.10	2.3036	43.5	(3,2,-3)
44.35	2.0427	32.3	(1,-1,1)
50.37	1.8115	9.8	(2,-1,-1)
50.39	1.8110	8.4	(4,2,-3)
51.00	1.7908	18.9	(4,3,-4)
51.88	1.7625	12.6	(3,1,-3)
52.49	1.7433	3.9	(4,4,-4)
53.92	1.7004	19.9	(3,0,-2)
60.58	1.5284	24.2	(4,1,-3)
64.29	1.4489	4.8	(5,4,-5)
64.52	1.4444	10.6	(2,-2,0)
69.33	1.3553	2.0	(2,-1,-2)
69.85	1.3466	14.8	(5,2,-4)
70.58	1.3344	5.2	(4,0,-2)
71.09	1.3260	6.4	(5,3,-5)
72.30	1.3069	4.2	(3,0,-3)
74.73	1.2703	20.3	(3,-1,-2)
75.73	1.2560	10.8	(6,4,-5)
78.10	1.2237	5.8	(4,1,-4)
79.09	1.2109	1.3	(6,5,-6)

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Energy Properties

Formation Energy/atom

-0.82546

eV/atom

Energy/atom

-7.03190

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.2461

eV/atom

Volume/atom

19.40

Å³

c/a Ratio

1.0000

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

0.9471

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.091%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2852

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.778

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)

aaadmmmy aaadsbfe aaaemuph aaaeuulq aaafxiba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077789

Reference Citation

The crystal structure and related material properties of ThSiNi were obtained from the Materials Project database (MP-ID: mp-1077789, 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_ThSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54795651
_cell_length_b   7.54795651
_cell_length_c   7.54795651
_cell_angle_alpha   148.59695221
_cell_angle_beta   148.59695221
_cell_angle_gamma   45.00491159
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSiNi
_chemical_formula_sum   'Th2 Si2 Ni2'
_cell_volume   116.38445924
_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  0.74821914  0.24821914  0.50000000  1.0
  Th  Th1  1  0.99821914  0.99821914  0.00000000  1.0
  Si  Si2  1  0.16803807  0.66803807  0.50000000  1.0
  Si  Si3  1  0.41803807  0.41803807  0.00000000  1.0
  Ni  Ni4  1  0.33774278  0.83774278  0.50000000  1.0
  Ni  Ni5  1  0.58774278  0.58774278  -0.00000000  1.0

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