Th2In(Si3Pd10)2

高熵材料 HEA

MP-ID: mp-3295337 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Th2In(Si3Pd10)2

MP-ID

mp-3295337

Elements

Sites

Density

10.3789

g/cm³

Volume

460.11

Å³

Cell a

8.6654

Cell b

8.6654

Cell c

8.6654

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.46	6.1274	4.7	(1,0,1)
14.46	6.1274	2.3	(1,1,0)
20.50	4.3327	3.7	(1,0,-1)
24.09	3.6950	1.7	(1,1,-1)
32.68	2.7403	44.8	(2,1,-1)
35.90	2.5015	47.9	(2,-1,-1)
38.16	2.3584	100.0	(3,0,0)
41.69	2.1664	39.7	(2,0,-2)
43.70	2.0714	27.8	(2,1,-2)
44.35	2.0425	5.1	(3,0,-1)
46.89	1.9377	4.2	(3,2,-1)
46.89	1.9377	2.1	(2,3,-1)
48.73	1.8688	1.7	(3,-1,-1)
49.33	1.8475	10.3	(2,2,-2)
49.33	1.8475	10.3	(2,-2,2)
56.17	1.6376	1.9	(3,-1,-2)
60.43	1.5319	4.4	(4,0,4)
60.43	1.5319	2.2	(4,4,0)
62.50	1.4861	14.8	(4,-1,-1)
64.52	1.4442	19.4	(3,0,-3)
64.52	1.4442	17.2	(0,3,-3)
66.02	1.4151	4.1	(3,1,-3)
66.02	1.4151	9.6	(3,-3,1)
66.52	1.4057	1.8	(4,0,-2)

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Energy Properties

Formation Energy/atom

-0.77399

eV/atom

Energy/atom

-24.26988

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.2699

eV/atom

Volume/atom

15.87

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0075

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.690

Element Family

4d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8828

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3393

J/mol·K

Ω Parameter

1.1146

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.350%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2477

smaller = more stable mixing

VEC

7.966

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.657

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmtt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295337

Reference Citation

The crystal structure and related material properties of Th2In(Si3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3295337, 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_Th2In(Si3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66544258
_cell_length_b   8.66544214
_cell_length_c   8.66544267
_cell_angle_alpha   60.00000170
_cell_angle_beta   60.00000336
_cell_angle_gamma   60.00000273
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Th2In(Si3Pd10)2
_chemical_formula_sum   'Th2 In1 Si6 Pd20'
_cell_volume   460.10532199
_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  0.25000000  0.25000000  0.25000000  1.0
  Th  Th1  1  0.75000000  0.75000000  0.75000000  1.0
  In  In2  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si3  1  0.73359006  0.26640994  0.26640994  1.0
  Si  Si4  1  0.26640994  0.73359006  0.73359006  1.0
  Si  Si5  1  0.26640994  0.73359006  0.26640994  1.0
  Si  Si6  1  0.73359006  0.26640994  0.73359006  1.0
  Si  Si7  1  0.26640994  0.26640994  0.73359006  1.0
  Si  Si8  1  0.73359006  0.73359006  0.26640994  1.0
  Pd  Pd9  1  0.34506461  1.00000000  1.00000000  1.0
  Pd  Pd10  1  0.65493539  0.00000000  0.00000000  1.0
  Pd  Pd11  1  0.00000000  0.34506461  0.65493539  1.0
  Pd  Pd12  1  1.00000000  0.65493539  0.34506461  1.0
  Pd  Pd13  1  1.00000000  0.34506461  0.00000000  1.0
  Pd  Pd14  1  0.65493539  0.00000000  0.34506461  1.0
  Pd  Pd15  1  0.00000000  0.65493539  1.00000000  1.0
  Pd  Pd16  1  0.34506461  1.00000000  0.65493539  1.0
  Pd  Pd17  1  1.00000000  1.00000000  0.34506461  1.0
  Pd  Pd18  1  0.00000000  0.00000000  0.65493539  1.0
  Pd  Pd19  1  0.65493539  0.34506461  0.00000000  1.0
  Pd  Pd20  1  0.34506461  0.65493539  1.00000000  1.0
  Pd  Pd21  1  0.38453444  0.38453444  0.38453444  1.0
  Pd  Pd22  1  0.61546556  0.61546556  0.61546556  1.0
  Pd  Pd23  1  0.38453444  0.38453444  0.84639768  1.0
  Pd  Pd24  1  0.38453444  0.84639768  0.38453444  1.0
  Pd  Pd25  1  0.61546556  0.61546556  0.15360232  1.0
  Pd  Pd26  1  0.61546556  0.15360232  0.61546556  1.0
  Pd  Pd27  1  0.84639768  0.38453444  0.38453444  1.0
  Pd  Pd28  1  0.15360232  0.61546556  0.61546556  1.0

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