Th4CuSi6Ni

High-Entropy Materials HEA

MP-ID: mp-3247806 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Th4CuSi6Ni

MP-ID

mp-3247806

Elements

Sites

Density

8.4187

g/cm³

Volume

240.42

Å³

Cell a

8.1822

Cell b

8.0453

Cell c

5.8802

α Angle

70.00

β Angle

67.52

γ Angle

42.48

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

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
20.71	4.2894	31.0	(1,0,1)
24.44	3.6421	1.8	(1,2,0)
25.57	3.4839	31.4	(2,2,0)
25.57	3.4834	31.6	(1,2,1)
25.57	3.4834	31.6	(1,0,-1)
33.13	2.7043	33.5	(1,2,-1)
33.13	2.7043	33.5	(3,2,1)
33.13	2.7041	33.3	(0,2,0)
33.13	2.7041	100.0	(2,2,2)
42.13	2.1447	22.6	(2,0,2)
45.08	2.0113	18.7	(3,4,1)
45.08	2.0113	18.7	(3,2,-1)
45.08	2.0111	18.8	(0,2,2)
49.94	1.8264	10.8	(0,2,-2)
49.94	1.8263	16.3	(1,-2,1)
49.94	1.8263	5.4	(3,0,1)
50.09	1.8211	3.5	(2,4,0)
50.09	1.8211	10.5	(4,4,2)
50.10	1.8209	3.5	(1,-2,-1)
50.10	1.8209	3.5	(1,2,3)
52.54	1.7419	4.8	(4,4,0)
52.54	1.7417	4.8	(2,4,2)
52.54	1.7417	4.8	(2,0,-2)
57.07	1.6139	7.1	(3,4,-1)

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Energy Properties

Formation Energy/atom

-0.80288

eV/atom

Energy/atom

-31.58390

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5839

eV/atom

Volume/atom

20.04

Å³

c/a Ratio

0.7187

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

1.7401

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.664%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2834

smaller = more stable mixing

VEC

4.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.722

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahculq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247806

Reference Citation

The crystal structure and related material properties of Th4CuSi6Ni were obtained from the Materials Project database (MP-ID: mp-3247806, 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_Th4CuSi6Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18216143
_cell_length_b   8.04526738
_cell_length_c   5.88018820
_cell_angle_alpha   70.00335370
_cell_angle_beta   67.51659830
_cell_angle_gamma   42.48004614
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th4CuSi6Ni
_chemical_formula_sum   'Th4 Cu1 Si6 Ni1'
_cell_volume   240.42147491
_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  0.74896016  0.74896016  0.75103984  1.0
  Th  Th1  1  0.75727203  0.24508078  0.75491922  1.0
  Th  Th2  1  0.24896016  0.24896016  0.25103984  1.0
  Th  Th3  1  0.24508078  0.75727203  0.24272797  1.0
  Cu  Cu4  1  0.33452159  0.33452159  0.66547841  1.0
  Si  Si5  1  0.82679312  0.34508985  0.17320688  1.0
  Si  Si6  1  0.66283095  0.16845722  0.33716905  1.0
  Si  Si7  1  0.16845722  0.66283095  0.83154278  1.0
  Si  Si8  1  0.34508985  0.82679312  0.65491015  1.0
  Si  Si9  1  0.16968689  0.16968689  0.83031311  1.0
  Si  Si10  1  0.82653932  0.82653932  0.17346068  1.0
  Ni  Ni11  1  0.66580494  0.66580494  0.33419506  1.0

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