Th8Sc12Si15Ir

High-Entropy Materials HEA

MP-ID: mp-3292806 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Th8Sc12Si15Ir

MP-ID

mp-3292806

Elements

Sites

Density

6.4608

g/cm³

Volume

773.43

Å³

Cell a

7.2637

Cell b

7.5372

Cell c

14.1274

α Angle

90.00

β Angle

90.00

γ Angle

89.73

Space Group

Point Group

Crystal System

Monoclinic

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
6.26	14.1274	10.6	(0,0,1)
11.74	7.5371	2.7	(0,1,0)
12.19	7.2636	2.8	(1,0,0)
12.53	7.0637	5.3	(0,0,2)
13.31	6.6499	53.5	(0,1,1)
13.71	6.4598	4.4	(1,0,1)
16.91	5.2423	26.1	(1,1,0)
16.99	5.2181	23.1	(1,-1,0)
17.20	5.1540	2.6	(0,1,2)
17.51	5.0640	2.6	(1,0,2)
18.05	4.9148	2.4	(1,1,1)
18.12	4.8949	2.2	(1,-1,1)
18.84	4.7091	1.1	(0,0,3)
21.17	4.1971	1.5	(1,-1,2)
22.26	3.9937	100.0	(0,1,3)
22.50	3.9514	1.3	(1,0,3)
23.61	3.7686	15.1	(0,2,0)
24.45	3.6412	1.2	(0,2,1)
24.51	3.6318	51.1	(2,0,0)
25.22	3.5318	19.4	(0,0,4)
25.43	3.5032	1.0	(1,1,3)
26.81	3.3250	6.6	(0,2,2)
27.35	3.2610	14.4	(1,2,1)
27.45	3.2493	13.3	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.83346

eV/atom

Energy/atom

-26.07095

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.0710

eV/atom

Volume/atom

21.48

Å³

c/a Ratio

1.9449

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8948

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.417

Element Family

Metalloid-Nonmetal

Solute Fraction

0.583

Interstitial Fraction

0.417

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1648

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6839

J/mol·K

Ω Parameter

0.7053

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.993%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2944

smaller = more stable mixing

VEC

3.361

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.453

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjak

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292806

Reference Citation

The crystal structure and related material properties of Th8Sc12Si15Ir were obtained from the Materials Project database (MP-ID: mp-3292806, 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_Th8Sc12Si15Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26365725
_cell_length_b   7.53721196
_cell_length_c   14.12735003
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.73444885
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th8Sc12Si15Ir
_chemical_formula_sum   'Th8 Sc12 Si15 Ir1'
_cell_volume   773.43195714
_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  0.99884332  0.67322724  0.59704116  1.0
  Th  Th1  1  0.00437596  0.32253969  0.40382050  1.0
  Th  Th2  1  0.50252500  0.17236036  0.40400090  1.0
  Th  Th3  1  0.00437596  0.32253969  0.09617950  1.0
  Th  Th4  1  0.49772352  0.82650066  0.59589594  1.0
  Th  Th5  1  0.99884332  0.67322724  0.90295884  1.0
  Th  Th6  1  0.49772352  0.82650066  0.90410406  1.0
  Th  Th7  1  0.50252500  0.17236036  0.09599910  1.0
  Sc  Sc8  1  0.16446637  0.00203395  0.75000000  1.0
  Sc  Sc9  1  0.83265000  0.00128056  0.25000000  1.0
  Sc  Sc10  1  0.33316547  0.49536919  0.25000000  1.0
  Sc  Sc11  1  0.67455719  0.49902594  0.75000000  1.0
  Sc  Sc12  1  0.32912996  0.32851944  0.62765718  1.0
  Sc  Sc13  1  0.66364941  0.67277524  0.37343664  1.0
  Sc  Sc14  1  0.16219746  0.82472492  0.37518094  1.0
  Sc  Sc15  1  0.66364941  0.67277524  0.12656336  1.0
  Sc  Sc16  1  0.84255751  0.17908575  0.62773758  1.0
  Sc  Sc17  1  0.32912996  0.32851944  0.87234282  1.0
  Sc  Sc18  1  0.84255751  0.17908575  0.87226242  1.0
  Sc  Sc19  1  0.16219746  0.82472492  0.12481906  1.0
  Si  Si20  1  0.96180399  0.62016882  0.25000000  1.0
  Si  Si21  1  0.45828707  0.87567537  0.25000000  1.0
  Si  Si22  1  0.54128574  0.11647070  0.75000000  1.0
  Si  Si23  1  0.29778980  0.62798056  0.75000000  1.0
  Si  Si24  1  0.70388073  0.37271495  0.25000000  1.0
  Si  Si25  1  0.20353283  0.12102327  0.25000000  1.0
  Si  Si26  1  0.79117643  0.88097048  0.75000000  1.0
  Si  Si27  1  0.16665631  0.03645644  0.54036841  1.0
  Si  Si28  1  0.83384055  0.96067380  0.46060674  1.0
  Si  Si29  1  0.33882368  0.53641740  0.46132125  1.0
  Si  Si30  1  0.83384055  0.96067380  0.03939326  1.0
  Si  Si31  1  0.66024040  0.46278760  0.53810408  1.0
  Si  Si32  1  0.16665631  0.03645644  0.95963159  1.0
  Si  Si33  1  0.66024040  0.46278760  0.96189592  1.0
  Si  Si34  1  0.33882368  0.53641740  0.03867875  1.0
  Ir  Ir35  1  0.03628023  0.39514912  0.75000000  1.0

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