Th4Si6NiAg

High-Entropy Materials HEA

MP-ID: mp-3252008 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

Th4Si6NiAg

MP-ID

mp-3252008

Elements

Sites

Density

8.4728

g/cm³

Volume

247.57

Å³

Cell a

8.2659

Cell b

8.1611

Cell c

5.9229

α Angle

69.81

β Angle

67.92

γ Angle

42.26

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
12.53	7.0657	1.3	(1,1,0)
16.24	5.4569	2.9	(1,0,0)
20.71	4.2896	36.7	(1,0,1)
21.76	4.0841	1.8	(0,1,1)
24.15	3.6850	7.7	(1,1,-1)
24.27	3.6668	1.6	(0,1,-1)
25.19	3.5359	87.0	(1,0,-1)
25.21	3.5328	41.8	(2,2,0)
32.82	2.7285	98.6	(0,0,2)
32.82	2.7285	98.6	(2,0,0)
32.84	2.7270	100.0	(1,2,-1)
33.81	2.6512	2.8	(2,0,1)
39.65	2.2730	2.2	(2,0,-1)
42.13	2.1448	33.7	(2,0,2)
43.85	2.0645	1.3	(2,3,-1)
44.36	2.0421	29.3	(0,2,2)
44.40	2.0403	57.7	(3,2,-1)
49.43	1.8438	4.4	(1,2,3)
49.43	1.8438	4.4	(1,-2,-1)
49.47	1.8425	4.3	(2,2,-2)
49.47	1.8425	12.9	(4,4,2)
49.72	1.8338	21.8	(1,0,3)
49.72	1.8338	7.3	(3,0,1)
49.73	1.8334	14.0	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.73332

eV/atom

Energy/atom

-32.39008

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.3901

eV/atom

Volume/atom

20.63

Å³

c/a Ratio

0.7166

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

2.0836

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.331%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2853

smaller = more stable mixing

VEC

4.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.073

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdarg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252008

Reference Citation

The crystal structure and related material properties of Th4Si6NiAg were obtained from the Materials Project database (MP-ID: mp-3252008, 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_Th4Si6NiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26586567
_cell_length_b   8.16110459
_cell_length_c   5.92293103
_cell_angle_alpha   69.81365176
_cell_angle_beta   67.92303798
_cell_angle_gamma   42.26331458
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th4Si6NiAg
_chemical_formula_sum   'Th4 Si6 Ni1 Ag1'
_cell_volume   247.57269997
_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  0.74645925  0.74645925  0.75354075  1.0
  Th  Th1  1  0.76073933  0.24561999  0.75438001  1.0
  Th  Th2  1  0.24645925  0.24645925  0.25354075  1.0
  Th  Th3  1  0.24561999  0.76073933  0.23926067  1.0
  Si  Si4  1  0.82648605  0.34747679  0.17351395  1.0
  Si  Si5  1  0.67859135  0.15964826  0.32140865  1.0
  Si  Si6  1  0.15964826  0.67859135  0.84035174  1.0
  Si  Si7  1  0.34747679  0.82648605  0.65252321  1.0
  Si  Si8  1  0.16354783  0.16354783  0.83645217  1.0
  Si  Si9  1  0.82417689  0.82417689  0.17582311  1.0
  Ni  Ni10  1  0.66475077  0.66475077  0.33524923  1.0
  Ag  Ag11  1  0.33604325  0.33604325  0.66395675  1.0

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