Ca3(Si3Pd10)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295569 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ca3(Si3Pd10)2

MP-ID

mp-3295569

Elements

Sites

Density

8.7583

g/cm³

Volume

458.28

Å³

Cell a

8.6540

Cell b

8.6540

Cell c

8.6540

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
12.53	7.0659	1.2	(1,0,0)
20.53	4.3270	12.5	(1,0,-1)
25.21	3.5330	2.1	(2,0,0)
29.19	3.0596	6.7	(2,2,0)
31.87	2.8077	1.3	(2,0,-1)
32.72	2.7366	17.9	(2,1,-1)
35.95	2.4982	3.8	(3,0,1)
35.95	2.4982	7.6	(1,1,-2)
38.21	2.3553	100.0	(3,2,0)
41.75	2.1635	19.3	(2,0,-2)
43.76	2.0687	40.8	(3,1,-1)
44.41	2.0398	16.6	(3,0,-1)
49.40	1.8450	9.7	(4,2,0)
51.75	1.7665	1.1	(4,0,0)
54.03	1.6972	4.9	(3,1,-2)
56.25	1.6355	1.5	(4,1,-1)
60.52	1.5298	2.0	(4,0,4)
60.52	1.5298	1.0	(4,4,0)
62.59	1.4841	3.8	(5,1,0)
62.59	1.4841	2.1	(4,3,-1)
64.62	1.4423	17.0	(3,0,-3)
64.62	1.4423	3.0	(0,3,-3)
66.12	1.4132	3.1	(4,-2,1)
66.12	1.4132	9.3	(6,3,2)

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Energy Properties

Formation Energy/atom

-0.73928

eV/atom

Energy/atom

-19.11744

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.1174

eV/atom

Volume/atom

15.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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

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

0.8169

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7918

J/mol·K

Ω Parameter

0.3569

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.269%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3646

smaller = more stable mixing

VEC

7.931

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.833

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7436

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfncr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295569

Reference Citation

The crystal structure and related material properties of Ca3(Si3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3295569, 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_Ca3(Si3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65396826
_cell_length_b   8.65396810
_cell_length_c   8.65396788
_cell_angle_alpha   59.99999716
_cell_angle_beta   59.99999777
_cell_angle_gamma   60.00000218
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3(Si3Pd10)2
_chemical_formula_sum   'Ca3 Si6 Pd20'
_cell_volume   458.27995276
_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  0.25000000  0.25000000  0.25000000  1.0
  Ca  Ca1  1  0.75000000  0.75000000  0.75000000  1.0
  Ca  Ca2  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si3  1  0.73205459  0.26794441  0.26794541  1.0
  Si  Si4  1  0.26794441  0.73205559  0.73205459  1.0
  Si  Si5  1  0.26794541  0.73205459  0.26794441  1.0
  Si  Si6  1  0.73205459  0.26794541  0.73205459  1.0
  Si  Si7  1  0.26794541  0.26794541  0.73205459  1.0
  Si  Si8  1  0.73205459  0.73205559  0.26794541  1.0
  Pd  Pd9  1  0.38487273  0.38487273  0.38487273  1.0
  Pd  Pd10  1  0.61512727  0.61512727  0.61512727  1.0
  Pd  Pd11  1  0.38487273  0.38487273  0.84537980  1.0
  Pd  Pd12  1  0.38487273  0.84537980  0.38487273  1.0
  Pd  Pd13  1  0.61512727  0.61512727  0.15462020  1.0
  Pd  Pd14  1  0.61512727  0.15462020  0.61512727  1.0
  Pd  Pd15  1  0.84537980  0.38487273  0.38487273  1.0
  Pd  Pd16  1  0.15462020  0.61512727  0.61512727  1.0
  Pd  Pd17  1  0.34523848  0.00000000  1.00000000  1.0
  Pd  Pd18  1  0.65476152  1.00000000  0.00000000  1.0
  Pd  Pd19  1  0.00000000  0.34523848  0.65476152  1.0
  Pd  Pd20  1  1.00000000  0.65476152  0.34523848  1.0
  Pd  Pd21  1  0.00000000  0.34523848  1.00000000  1.0
  Pd  Pd22  1  0.65476152  1.00000000  0.34523848  1.0
  Pd  Pd23  1  1.00000000  0.65476152  0.00000000  1.0
  Pd  Pd24  1  0.34523848  0.00000000  0.65476152  1.0
  Pd  Pd25  1  1.00000000  1.00000000  0.34523848  1.0
  Pd  Pd26  1  0.00000000  0.00000000  0.65476152  1.0
  Pd  Pd27  1  0.65476152  0.34523848  1.00000000  1.0
  Pd  Pd28  1  0.34523848  0.65476152  0.00000000  1.0

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