Th8Sc12Ga15Si

高熵材料 HEA

MP-ID: mp-3295203 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Th8Sc12Ga15Si

MP-ID

mp-3295203

Elements

Sites

Density

6.9914

g/cm³

Volume

824.09

Å³

Cell a

7.3953

Cell b

7.6625

Cell c

14.5429

α Angle

90.00

β Angle

90.00

γ Angle

90.08

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

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
12.17	7.2714	16.4	(0,0,2)
13.06	6.7790	74.6	(0,1,1)
16.65	5.3251	10.9	(1,-1,0)
16.67	5.3174	12.5	(1,1,0)
21.69	4.0966	100.0	(0,1,3)
23.22	3.8312	9.1	(0,2,0)
24.07	3.6977	40.5	(2,0,0)
24.48	3.6357	11.2	(0,0,4)
24.84	3.5847	4.8	(1,-1,3)
24.85	3.5824	5.5	(1,1,3)
26.79	3.3283	1.6	(2,1,0)
26.90	3.3143	13.7	(1,-2,1)
26.93	3.3106	13.3	(1,2,1)
27.05	3.2960	6.3	(2,0,2)
27.46	3.2479	17.1	(2,-1,1)
27.49	3.2444	19.7	(2,1,1)
29.75	3.0026	12.7	(1,-1,4)
29.77	3.0012	9.8	(1,1,4)
30.40	2.9400	1.7	(2,0,3)
32.13	2.7857	89.4	(1,-2,3)
32.16	2.7835	87.2	(1,2,3)
32.61	2.7459	98.0	(2,-1,3)
32.64	2.7438	96.9	(2,1,3)
33.66	2.6625	17.1	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.65946

eV/atom

Energy/atom

-25.79833

eV/atom

Energy above Hull

0.0010

eV/atom

Uncorrected Energy

-25.7983

eV/atom

Volume/atom

22.89

Å³

c/a Ratio

1.9665

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

3.9645

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004810

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.417

Element Family

PostTransition-Noble

Solute Fraction

0.583

Interstitial Fraction

0.028

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

0.7571

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.356%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2398

smaller = more stable mixing

VEC

2.806

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.959

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8402

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmop

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295203

Reference Citation

The crystal structure and related material properties of Th8Sc12Ga15Si were obtained from the Materials Project database (MP-ID: mp-3295203, 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_Th8Sc12Ga15Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39532980
_cell_length_b   7.66244892
_cell_length_c   14.54287802
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.08287129
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th8Sc12Ga15Si
_chemical_formula_sum   'Th8 Sc12 Ga15 Si1'
_cell_volume   824.09076321
_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  0.01262697  0.17763853  0.09680423  1.0
  Th  Th1  1  0.98818435  0.82002726  0.90054915  1.0
  Th  Th2  1  0.49135347  0.67679552  0.90251278  1.0
  Th  Th3  1  0.98818435  0.82002726  0.59945085  1.0
  Th  Th4  1  0.51104774  0.32210877  0.09626937  1.0
  Th  Th5  1  0.01262697  0.17763853  0.40319577  1.0
  Th  Th6  1  0.51104774  0.32210877  0.40373063  1.0
  Th  Th7  1  0.49135347  0.67679552  0.59748722  1.0
  Sc  Sc8  1  0.16168870  0.49639404  0.75000000  1.0
  Sc  Sc9  1  0.83305843  0.50512362  0.25000000  1.0
  Sc  Sc10  1  0.33386234  0.99691359  0.25000000  1.0
  Sc  Sc11  1  0.66710387  0.99811462  0.75000000  1.0
  Sc  Sc12  1  0.33095294  0.17192110  0.62534535  1.0
  Sc  Sc13  1  0.66992386  0.82868207  0.37540524  1.0
  Sc  Sc14  1  0.17044126  0.67192479  0.37575001  1.0
  Sc  Sc15  1  0.66992386  0.82868207  0.12459476  1.0
  Sc  Sc16  1  0.82722044  0.32974179  0.62537270  1.0
  Sc  Sc17  1  0.33095294  0.17192110  0.87465465  1.0
  Sc  Sc18  1  0.82722044  0.32974179  0.87462730  1.0
  Sc  Sc19  1  0.17044126  0.67192479  0.12424999  1.0
  Ga  Ga20  1  0.03123337  0.12417009  0.75000000  1.0
  Ga  Ga21  1  0.96826496  0.87870931  0.25000000  1.0
  Ga  Ga22  1  0.46772893  0.62113181  0.25000000  1.0
  Ga  Ga23  1  0.52961454  0.37930933  0.75000000  1.0
  Ga  Ga24  1  0.29286557  0.87697915  0.75000000  1.0
  Ga  Ga25  1  0.70996945  0.12308500  0.25000000  1.0
  Ga  Ga26  1  0.21005129  0.37719644  0.25000000  1.0
  Ga  Ga27  1  0.15976242  0.46242749  0.54016595  1.0
  Ga  Ga28  1  0.84003681  0.53937160  0.46054326  1.0
  Ga  Ga29  1  0.33964070  0.96112310  0.46130949  1.0
  Ga  Ga30  1  0.84003681  0.53937160  0.03945674  1.0
  Ga  Ga31  1  0.66147478  0.03847314  0.53987983  1.0
  Ga  Ga32  1  0.15976242  0.46242749  0.95983405  1.0
  Ga  Ga33  1  0.66147478  0.03847314  0.96012017  1.0
  Ga  Ga34  1  0.33964070  0.96112310  0.03869051  1.0
  Si  Si35  1  0.78922308  0.62240166  0.75000000  1.0

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