SrTh3(Si3Pd)2

高熵材料 HEA

MP-ID: mp-3293079 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

SrTh3(Si3Pd)2

MP-ID

mp-3293079

Elements

Sites

Density

7.6094

g/cm³

Volume

254.25

Å³

Cell a

8.2401

Cell b

8.2403

Cell c

4.3159

α Angle

90.00

β Angle

90.00

γ Angle

119.82

Space Group

Cmmm

Point Group

mmm

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
12.38	7.1491	1.7	(0,1,-1,0)
12.38	7.1489	1.7	(1,0,-1,0)
12.41	7.1299	24.0	(1,-1,0,0)
20.58	4.3159	20.4	(0,0,0,1)
21.57	4.1202	12.9	(1,-2,1,0)
21.57	4.1200	12.9	(2,-1,-1,0)
24.09	3.6948	10.0	(0,1,-1,1)
24.09	3.6948	10.0	(1,0,-1,1)
24.91	3.5745	32.6	(0,2,-2,0)
24.91	3.5744	32.7	(2,0,-2,0)
24.98	3.5649	33.7	(2,-2,0,0)
29.94	2.9844	11.7	(1,1,-2,1)
32.52	2.7530	100.0	(0,2,-2,1)
32.53	2.7529	100.0	(2,0,-2,1)
32.58	2.7486	97.3	(2,-2,0,1)
33.19	2.6990	2.2	(1,-3,2,0)
33.19	2.6989	2.2	(3,-1,-2,0)
37.75	2.3830	3.2	(0,3,-3,0)
37.75	2.3830	3.2	(3,0,-3,0)
39.32	2.2915	3.1	(1,2,-3,1)
39.32	2.2915	3.1	(2,1,-3,1)
39.41	2.2865	3.5	(2,-3,1,1)
39.41	2.2865	3.5	(3,-2,-1,1)
41.86	2.1580	36.0	(0,0,0,2)

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Energy Properties

Formation Energy/atom

-0.86116

eV/atom

Energy/atom

-28.70574

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.7057

eV/atom

Volume/atom

21.19

Å³

c/a Ratio

0.5238

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1988

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9672

J/mol·K

Ω Parameter

2.9209

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.633%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3848

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.021

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjkx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293079

Reference Citation

The crystal structure and related material properties of SrTh3(Si3Pd)2 were obtained from the Materials Project database (MP-ID: mp-3293079, 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_SrTh3(Si3Pd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24010825
_cell_length_b   8.24033786
_cell_length_c   4.31592347
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.82243323
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTh3(Si3Pd)2
_chemical_formula_sum   'Sr1 Th3 Si6 Pd2'
_cell_volume   254.24744637
_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
  Sr  Sr0  1  0.50000000  0.50000000  0.50000000  1.0
  Th  Th1  1  0.00000000  0.00000000  0.50000000  1.0
  Th  Th2  1  0.00000000  0.50000000  0.50000000  1.0
  Th  Th3  1  0.50000000  0.00000000  0.50000000  1.0
  Si  Si4  1  0.16361903  0.33099334  0.00000000  1.0
  Si  Si5  1  0.66899437  0.83638683  0.00000000  1.0
  Si  Si6  1  0.33100563  0.16361317  0.00000000  1.0
  Si  Si7  1  0.16479583  0.83522342  0.00000000  1.0
  Si  Si8  1  0.83638097  0.66900666  0.00000000  1.0
  Si  Si9  1  0.83520417  0.16477658  0.00000000  1.0
  Pd  Pd10  1  0.33113798  0.66889873  0.00000000  1.0
  Pd  Pd11  1  0.66886202  0.33110127  0.00000000  1.0

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