Th8Sc12Si15Tc

High-Entropy Materials HEA

MP-ID: mp-3294257 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Th8Sc12Si15Tc

MP-ID

mp-3294257

Elements

Sites

Density

6.2602

g/cm³

Volume

773.22

Å³

Cell a

7.2599

Cell b

7.5489

Cell c

14.1090

α Angle

90.00

β Angle

90.00

γ Angle

90.13

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	14.1090	3.0	(0,0,1)
12.55	7.0545	10.5	(0,0,2)
13.30	6.6560	68.0	(0,1,1)
13.72	6.4554	1.3	(1,0,1)
16.93	5.2385	23.8	(1,-1,0)
16.96	5.2269	21.6	(1,1,0)
21.12	4.2057	1.4	(1,-1,2)
21.15	4.1997	1.8	(1,1,2)
22.27	3.9917	100.0	(0,1,3)
23.57	3.7744	16.2	(0,2,0)
24.52	3.6299	51.1	(2,0,0)
25.25	3.5273	25.5	(0,0,4)
26.79	3.3280	5.6	(0,2,2)
27.35	3.2611	20.1	(1,-2,1)
27.40	3.2555	19.2	(1,2,1)
27.64	3.2277	10.8	(2,0,2)
27.98	3.1894	24.8	(2,-1,1)
28.02	3.1842	22.9	(2,1,1)
30.55	2.9258	9.4	(1,-1,4)
30.58	2.9238	9.4	(1,1,4)
31.12	2.8736	3.1	(2,0,3)
32.81	2.7296	71.9	(1,-2,3)
32.85	2.7263	69.5	(1,2,3)
33.34	2.6871	71.0	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.77820

eV/atom

Energy/atom

-25.28250

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.2825

eV/atom

Volume/atom

21.48

Å³

c/a Ratio

1.9434

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0546

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002660

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

0.7807

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.005%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2811

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.886

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflef

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294257

Reference Citation

The crystal structure and related material properties of Th8Sc12Si15Tc were obtained from the Materials Project database (MP-ID: mp-3294257, 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_Th8Sc12Si15Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25985570
_cell_length_b   7.54885798
_cell_length_c   14.10901924
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.12702171
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th8Sc12Si15Tc
_chemical_formula_sum   'Th8 Sc12 Si15 Tc1'
_cell_volume   773.22342342
_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  0.00658080  0.17821151  0.09619549  1.0
  Th  Th1  1  0.99748376  0.82965710  0.90133256  1.0
  Th  Th2  1  0.49704103  0.67137065  0.90405272  1.0
  Th  Th3  1  0.99748376  0.82965710  0.59866744  1.0
  Th  Th4  1  0.50408625  0.32830915  0.09527778  1.0
  Th  Th5  1  0.00658080  0.17821151  0.40380451  1.0
  Th  Th6  1  0.50408625  0.32830915  0.40472222  1.0
  Th  Th7  1  0.49704103  0.67137065  0.59594728  1.0
  Sc  Sc8  1  0.16232496  0.49860351  0.75000000  1.0
  Sc  Sc9  1  0.83523299  0.49961089  0.25000000  1.0
  Sc  Sc10  1  0.33528456  0.00615190  0.25000000  1.0
  Sc  Sc11  1  0.66906687  0.00016303  0.75000000  1.0
  Sc  Sc12  1  0.32204684  0.17159411  0.62834823  1.0
  Sc  Sc13  1  0.66634531  0.82712799  0.37362130  1.0
  Sc  Sc14  1  0.16518632  0.67682317  0.37516614  1.0
  Sc  Sc15  1  0.66634531  0.82712799  0.12637870  1.0
  Sc  Sc16  1  0.84363115  0.31812265  0.62827320  1.0
  Sc  Sc17  1  0.32204684  0.17159411  0.87165177  1.0
  Sc  Sc18  1  0.84363115  0.31812265  0.87172680  1.0
  Sc  Sc19  1  0.16518632  0.67682317  0.12483386  1.0
  Si  Si20  1  0.96434179  0.88033170  0.25000000  1.0
  Si  Si21  1  0.46199274  0.62393757  0.25000000  1.0
  Si  Si22  1  0.53751931  0.38183926  0.75000000  1.0
  Si  Si23  1  0.29701655  0.87057937  0.75000000  1.0
  Si  Si24  1  0.70522073  0.12766890  0.25000000  1.0
  Si  Si25  1  0.20625590  0.37890636  0.25000000  1.0
  Si  Si26  1  0.78756479  0.61953867  0.75000000  1.0
  Si  Si27  1  0.16409483  0.46616319  0.53928455  1.0
  Si  Si28  1  0.83849956  0.53814295  0.46102496  1.0
  Si  Si29  1  0.34179492  0.96425616  0.46164518  1.0
  Si  Si30  1  0.83849956  0.53814295  0.03897504  1.0
  Si  Si31  1  0.65629646  0.03561053  0.53795395  1.0
  Si  Si32  1  0.16409483  0.46616319  0.96071545  1.0
  Si  Si33  1  0.65629646  0.03561053  0.96204605  1.0
  Si  Si34  1  0.34179492  0.96425616  0.03835482  1.0
  Tc  Tc35  1  0.03200736  0.10188653  0.75000000  1.0

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