SmP6(Pd10Pb)2

高熵材料 HEA

MP-ID: mp-3293549 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

SmP6(Pd10Pb)2

MP-ID

mp-3293549

Elements

Sites

Density

10.4356

g/cm³

Volume

458.11

Å³

Cell a

8.6529

Cell b

8.6529

Cell c

8.6529

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	7.0651	1.2	(1,0,0)
14.48	6.1185	4.4	(1,1,0)
20.53	4.3265	5.2	(1,0,-1)
24.12	3.6896	5.0	(2,1,0)
32.73	2.7363	44.1	(2,1,-1)
32.73	2.7363	14.7	(3,2,1)
35.95	2.4979	19.2	(1,0,3)
35.95	2.4979	57.6	(2,-1,-1)
38.22	2.3550	100.0	(3,0,0)
38.22	2.3550	72.6	(3,2,0)
41.76	2.1632	43.6	(2,0,-2)
41.76	2.1632	21.8	(4,2,2)
43.77	2.0684	38.3	(3,1,-1)
43.77	2.0684	1.7	(3,4,2)
44.42	2.0395	10.5	(4,1,1)
46.96	1.9349	9.9	(3,2,-1)
48.80	1.8661	2.7	(3,-1,-1)
49.40	1.8448	24.0	(4,2,0)
49.40	1.8448	4.8	(2,4,0)
53.47	1.7135	1.6	(5,2,2)
56.26	1.6353	1.0	(1,-1,4)
56.26	1.6353	3.1	(3,-1,-2)
60.53	1.5296	10.9	(4,4,0)
62.08	1.4950	1.6	(2,-3,2)

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Energy Properties

Formation Energy/atom

-0.56345

eV/atom

Energy/atom

-23.16775

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.1678

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

0.8828

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3393

J/mol·K

Ω Parameter

6.5589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.350%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1922

smaller = more stable mixing

VEC

8.414

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.582

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkcz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293549

Reference Citation

The crystal structure and related material properties of SmP6(Pd10Pb)2 were obtained from the Materials Project database (MP-ID: mp-3293549, 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_SmP6(Pd10Pb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.65291995
_cell_length_b   8.65291964
_cell_length_c   8.65292089
_cell_angle_alpha   60.00000266
_cell_angle_beta   60.00000386
_cell_angle_gamma   60.00000353
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmP6(Pd10Pb)2
_chemical_formula_sum   'Sm1 P6 Pd20 Pb2'
_cell_volume   458.11353625
_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
  Sm  Sm0  1  0.00000000  0.00000000  0.00000000  1.0
  P  P1  1  0.73570690  0.26429310  0.26429310  1.0
  P  P2  1  0.26429310  0.73570690  0.73570690  1.0
  P  P3  1  0.26429310  0.73570690  0.26429310  1.0
  P  P4  1  0.73570690  0.26429310  0.73570690  1.0
  P  P5  1  0.26429310  0.26429310  0.73570690  1.0
  P  P6  1  0.73570690  0.73570690  0.26429310  1.0
  Pd  Pd7  1  0.38477256  0.38477256  0.38477256  1.0
  Pd  Pd8  1  0.61522744  0.61522744  0.61522744  1.0
  Pd  Pd9  1  0.38477256  0.38477256  0.84568131  1.0
  Pd  Pd10  1  0.38477256  0.84568131  0.38477256  1.0
  Pd  Pd11  1  0.61522744  0.61522744  0.15431869  1.0
  Pd  Pd12  1  0.61522744  0.15431869  0.61522744  1.0
  Pd  Pd13  1  0.84568131  0.38477256  0.38477256  1.0
  Pd  Pd14  1  0.15431869  0.61522744  0.61522744  1.0
  Pd  Pd15  1  0.34505074  0.00000000  0.00000000  1.0
  Pd  Pd16  1  0.65494926  0.00000000  0.00000000  1.0
  Pd  Pd17  1  0.00000000  0.34505074  0.65494926  1.0
  Pd  Pd18  1  0.00000000  0.65494926  0.34505074  1.0
  Pd  Pd19  1  0.00000000  0.34505074  0.00000000  1.0
  Pd  Pd20  1  0.65494926  0.00000000  0.34505074  1.0
  Pd  Pd21  1  0.00000000  0.65494926  0.00000000  1.0
  Pd  Pd22  1  0.34505074  0.00000000  0.65494926  1.0
  Pd  Pd23  1  0.00000000  0.00000000  0.34505074  1.0
  Pd  Pd24  1  0.00000000  0.00000000  0.65494926  1.0
  Pd  Pd25  1  0.65494926  0.34505074  0.00000000  1.0
  Pd  Pd26  1  0.34505074  0.65494926  0.00000000  1.0
  Pb  Pb27  1  0.25000000  0.25000000  0.25000000  1.0
  Pb  Pb28  1  0.75000000  0.75000000  0.75000000  1.0

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