SmPdPb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1179501 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

SmPdPb

MP-ID

mp-1179501

Elements

Sites

Density

10.3047

g/cm³

Volume

224.30

Å³

Cell a

8.2335

Cell b

8.2335

Cell c

3.8231

α Angle

90.00

β Angle

90.00

γ Angle

120.06

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

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
21.59	4.1167	8.4	(2,-1,-1,0)
21.61	4.1128	4.2	(1,1,-2,0)
23.27	3.8231	14.5	(0,0,0,1)
31.95	2.8014	100.0	(2,-1,-1,1)
31.96	2.8002	49.9	(1,1,-2,1)
37.84	2.3776	33.8	(3,-3,0,0)
37.88	2.3753	67.4	(3,0,-3,0)
43.99	2.0584	1.5	(4,-2,-2,0)
44.89	2.0190	5.3	(3,-3,0,1)
44.93	2.0176	5.3	(0,3,-3,1)
44.93	2.0176	5.3	(3,0,-3,1)
47.57	1.9116	17.7	(0,0,0,2)
50.35	1.8124	28.3	(4,-2,-2,1)
50.39	1.8110	14.1	(2,2,-4,1)
62.33	1.4898	15.8	(3,-3,0,2)
62.35	1.4892	31.6	(3,0,-3,2)
64.66	1.4415	6.7	(4,-5,1,1)
64.66	1.4415	6.7	(5,-4,-1,1)
64.70	1.4407	6.7	(1,-5,4,1)
64.70	1.4407	6.7	(5,-1,-4,1)
64.73	1.4402	13.4	(4,1,-5,1)
68.36	1.3723	6.0	(3,-6,3,0)
68.36	1.3723	6.0	(6,-3,-3,0)
68.43	1.3709	6.0	(3,3,-6,0)

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Energy Properties

Formation Energy/atom

-0.75469

eV/atom

Energy/atom

-37.08086

eV/atom

Energy above Hull

0.0653

eV/atom

Uncorrected Energy

-5.2018

eV/atom

Volume/atom

24.92

Å³

c/a Ratio

0.4643

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sm · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

6.0100

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.481%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5189

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.912

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefotl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1179501

Reference Citation

The crystal structure and related material properties of SmPdPb were obtained from the Materials Project database (MP-ID: mp-1179501, 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_SmPdPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.23348526
_cell_length_b   8.23348556
_cell_length_c   3.82310200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.06339619
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmPdPb
_chemical_formula_sum   'Sm3 Pd3 Pb3'
_cell_volume   224.30355952
_cell_formula_units_Z   3
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  0.33196900  0.33196900  0.50000000  1.0
  Sm  Sm1  1  0.66810300  0.99959300  0.50000000  1.0
  Sm  Sm2  1  0.99959300  0.66810300  0.50000000  1.0
  Pd  Pd3  1  0.66669800  0.33338800  0.00000000  1.0
  Pd  Pd4  1  0.33338800  0.66669800  0.00000000  1.0
  Pd  Pd5  1  0.00021100  0.00021100  0.00000000  1.0
  Pb  Pb6  1  0.66648400  0.66648400  0.00000000  1.0
  Pb  Pb7  1  0.33376900  0.99988600  0.00000000  1.0
  Pb  Pb8  1  0.99988600  0.33376900  0.00000000  1.0

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