Th5NiSb3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296825 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Th5NiSb3

MP-ID

mp-3296825

Elements

Sites

Density

10.5016

g/cm³

Volume

500.98

Å³

Cell a

9.4531

Cell b

9.4531

Cell c

6.4735

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
18.77	4.7266	1.4	(2,-1,-1,0)
18.77	4.7266	2.8	(1,1,-2,0)
21.71	4.0933	8.2	(2,0,-2,0)
23.30	3.8173	8.2	(2,-1,-1,1)
27.56	3.2368	9.4	(0,0,0,2)
28.85	3.0943	28.7	(3,-1,-2,0)
29.68	3.0100	17.4	(1,0,-1,2)
32.06	2.7917	100.0	(3,-1,-2,1)
32.82	2.7289	61.0	(3,0,-3,0)
33.56	2.6706	99.5	(2,-1,-1,2)
35.35	2.5389	1.0	(2,0,-2,2)
38.08	2.3633	2.1	(4,-2,-2,0)
40.64	2.2200	3.4	(4,-2,-2,1)
42.18	2.1426	4.1	(4,-1,-3,1)
42.18	2.1426	2.0	(1,3,-4,1)
44.26	2.0467	4.8	(4,0,-4,0)
46.25	1.9630	1.5	(2,-1,-1,3)
47.65	1.9087	30.7	(4,-2,-2,2)
48.47	1.8782	1.1	(3,2,-5,0)
49.01	1.8588	4.9	(4,-1,-3,2)
50.60	1.8038	11.7	(5,-2,-3,1)
50.60	1.8038	5.8	(2,3,-5,1)
51.13	1.7865	16.8	(5,-1,-4,0)
51.64	1.7700	26.7	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.82804

eV/atom

Energy/atom

-51.54771

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-51.5477

eV/atom

Volume/atom

27.83

Å³

c/a Ratio

0.6848

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0615

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Th · 0.556

Element Family

Actinide

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

4.3857

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.892%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3576

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.963

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Th-rich Multi-Component

Matrix Element

Th · 0.556

Related Tasks

Related computation task IDs (1)

aaahfoyz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296825

Reference Citation

The crystal structure and related material properties of Th5NiSb3 were obtained from the Materials Project database (MP-ID: mp-3296825, 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_Th5NiSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.45314191
_cell_length_b   9.45314149
_cell_length_c   6.47350379
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000149
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th5NiSb3
_chemical_formula_sum   'Th10 Ni2 Sb6'
_cell_volume   500.98228279
_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  0.75168250  0.75168250  0.75000000  1.0
  Th  Th1  1  0.24831750  0.00000000  0.75000000  1.0
  Th  Th2  1  1.00000000  0.24831750  0.75000000  1.0
  Th  Th3  1  0.24831750  0.24831750  0.25000000  1.0
  Th  Th4  1  0.75168250  0.00000000  0.25000000  1.0
  Th  Th5  1  0.00000000  0.75168250  0.25000000  1.0
  Th  Th6  1  0.66666700  0.33333300  0.00000000  1.0
  Th  Th7  1  0.33333300  0.66666700  0.00000000  1.0
  Th  Th8  1  0.33333300  0.66666700  0.50000000  1.0
  Th  Th9  1  0.66666700  0.33333300  0.50000000  1.0
  Ni  Ni10  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni11  1  0.00000000  0.00000000  0.50000000  1.0
  Sb  Sb12  1  0.38912208  0.38912208  0.75000000  1.0
  Sb  Sb13  1  0.61087792  0.00000000  0.75000000  1.0
  Sb  Sb14  1  0.00000000  0.61087792  0.75000000  1.0
  Sb  Sb15  1  0.61087792  0.61087792  0.25000000  1.0
  Sb  Sb16  1  0.38912208  0.00000000  0.25000000  1.0
  Sb  Sb17  1  1.00000000  0.38912208  0.25000000  1.0

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