ThSiPdRh

高熵材料 HEA

MP-ID: mp-3251690 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ThSiPdRh

MP-ID

mp-3251690

Elements

Sites

Density

10.2742

g/cm³

Volume

151.75

Å³

Cell a

9.5824

Cell b

9.5824

Cell c

4.0485

α Angle

90.00

β Angle

90.00

γ Angle

155.91

Space Group

Cmcm

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
18.94	4.6857	3.5	(2,-2,0)
22.73	3.9116	2.8	(1,0,0)
23.94	3.7165	15.3	(1,-1,1)
26.46	3.3685	14.5	(2,-1,0)
28.58	3.1238	14.9	(3,-3,0)
31.81	2.8131	7.9	(1,0,1)
32.74	2.7351	11.5	(3,-2,0)
32.74	2.7351	11.5	(2,-3,0)
34.64	2.5894	100.0	(2,-1,1)
36.33	2.4732	28.8	(3,-3,1)
38.42	2.3429	3.3	(4,-4,0)
39.77	2.2664	3.4	(3,-2,1)
40.54	2.2250	1.0	(4,-3,0)
40.54	2.2250	1.0	(3,-4,0)
44.69	2.0278	8.9	(4,-4,1)
44.77	2.0243	18.4	(0,0,2)
45.35	1.9998	17.7	(1,1,0)
49.34	1.8471	7.5	(5,-4,0)
49.34	1.8471	7.5	(4,-5,0)
51.92	1.7611	4.3	(2,0,1)
52.76	1.7351	4.6	(2,-1,2)
53.91	1.7009	2.5	(5,-5,1)
53.98	1.6988	5.1	(3,-3,2)
54.48	1.6843	2.5	(4,-2,0)

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Energy Properties

Formation Energy/atom

-1.08321

eV/atom

Energy/atom

-33.41964

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.4196

eV/atom

Volume/atom

18.97

Å³

c/a Ratio

0.4225

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Th · 0.250

Element Family

Actinide

Solute Fraction

0.750

Interstitial Fraction

0.250

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

1.7825

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.357%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3850

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.717

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdafa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251690

Reference Citation

The crystal structure and related material properties of ThSiPdRh were obtained from the Materials Project database (MP-ID: mp-3251690, 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_ThSiPdRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.58239120
_cell_length_b   9.58239027
_cell_length_c   4.04851349
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   155.90794563
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThSiPdRh
_chemical_formula_sum   'Th2 Si2 Pd2 Rh2'
_cell_volume   151.74711996
_cell_formula_units_Z   2
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  0.11037012  0.88962988  0.75000000  1.0
  Th  Th1  1  0.88962988  0.11037012  0.25000000  1.0
  Si  Si2  1  0.31910127  0.68089873  0.75000000  1.0
  Si  Si3  1  0.68089873  0.31910127  0.25000000  1.0
  Pd  Pd4  1  0.54920175  0.45079825  0.25000000  1.0
  Pd  Pd5  1  0.45079825  0.54920175  0.75000000  1.0
  Rh  Rh6  1  0.25029985  0.74970015  0.25000000  1.0
  Rh  Rh7  1  0.74970015  0.25029985  0.75000000  1.0

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