CaTh3(Si3Pd)2

High-Entropy Materials HEA

MP-ID: mp-3252234 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

CaTh3(Si3Pd)2

MP-ID

mp-3252234

Elements

Sites

Density

7.4473

g/cm³

Volume

249.18

Å³

Cell a

8.3033

Cell b

8.2243

Cell c

5.9149

α Angle

69.75

β Angle

68.32

γ Angle

41.94

Space Group

F222

Point Group

222

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
12.42	7.1274	3.7	(1,1,0)
16.23	5.4600	7.7	(1,1,1)
16.23	5.4600	23.1	(1,0,0)
20.85	4.2597	11.4	(1,0,1)
21.66	4.1037	13.0	(0,1,1)
24.03	3.7033	22.3	(2,2,1)
24.34	3.6564	11.3	(2,1,1)
24.99	3.5637	21.1	(2,2,0)
25.04	3.5564	41.8	(1,0,-1)
32.76	2.7333	33.3	(3,2,1)
32.76	2.7333	33.3	(1,2,-1)
32.81	2.7300	100.0	(2,2,2)
32.81	2.7300	33.3	(0,2,0)
33.99	2.6374	7.2	(2,1,2)
34.94	2.5679	5.1	(3,3,1)
35.02	2.5624	2.5	(1,2,2)
35.02	2.5624	2.5	(1,-1,-1)
37.87	2.3758	3.2	(3,3,0)
38.53	2.3367	1.2	(3,2,2)
38.53	2.3367	3.6	(3,1,1)
39.45	2.2841	6.3	(2,3,2)
39.62	2.2749	6.7	(3,3,2)
42.44	2.1299	24.0	(2,0,2)
44.04	2.0561	43.6	(3,2,-1)

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Energy Properties

Formation Energy/atom

-0.88302

eV/atom

Energy/atom

-28.05199

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.0520

eV/atom

Volume/atom

20.77

Å³

c/a Ratio

0.7124

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

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

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

0.9852

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.354%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3767

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.906

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8648

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdazy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252234

Reference Citation

The crystal structure and related material properties of CaTh3(Si3Pd)2 were obtained from the Materials Project database (MP-ID: mp-3252234, 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_CaTh3(Si3Pd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.30328076
_cell_length_b   8.22434358
_cell_length_c   5.91485709
_cell_angle_alpha   69.74584938
_cell_angle_beta   68.31780332
_cell_angle_gamma   41.93633460
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTh3(Si3Pd)2
_chemical_formula_sum   'Ca1 Th3 Si6 Pd2'
_cell_volume   249.18133502
_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
  Ca  Ca0  1  0.75000000  0.74999900  0.75000000  1.0
  Th  Th1  1  0.24999900  0.25000000  0.25000000  1.0
  Th  Th2  1  0.24455929  0.75544171  0.24455729  1.0
  Th  Th3  1  0.75544271  0.24455729  0.75544171  1.0
  Si  Si4  1  0.83391518  0.83391318  0.16608582  1.0
  Si  Si5  1  0.83254544  0.33313633  0.16525373  1.0
  Si  Si6  1  0.66906550  0.16525373  0.33313633  1.0
  Si  Si7  1  0.33313733  0.83254444  0.66906450  1.0
  Si  Si8  1  0.16525473  0.66906450  0.83254444  1.0
  Si  Si9  1  0.16608682  0.16608482  0.83391418  1.0
  Pd  Pd10  1  0.66677913  0.66677713  0.33322187  1.0
  Pd  Pd11  1  0.33322287  0.33322087  0.66677813  1.0

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