Sr6SnPd4Pb3

高熵材料 HEA

MP-ID: mp-3295658 · Space group: P2_12_12 (#18)

Materials Project API

Basic Information

Formula

Sr6SnPd4Pb3

MP-ID

mp-3295658

Elements

Sites

Density

6.9725

g/cm³

Volume

805.78

Å³

Cell a

6.1598

Cell b

9.0431

Cell c

14.4655

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_12_12

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
11.54	7.6680	3.0	(0,1,1)
12.24	7.2328	1.6	(0,0,2)
14.38	6.1598	10.5	(1,0,0)
15.64	5.6674	1.1	(1,0,1)
18.48	4.8022	46.3	(1,1,1)
18.92	4.6896	44.9	(1,0,2)
19.63	4.5215	1.5	(0,2,0)
20.58	4.3156	14.6	(0,2,1)
20.88	4.2548	1.4	(0,1,3)
21.34	4.1631	19.0	(1,1,2)
24.42	3.6450	2.7	(1,2,0)
24.62	3.6164	10.4	(0,0,4)
25.20	3.5345	2.3	(1,2,1)
25.44	3.5008	11.3	(1,1,3)
27.03	3.2983	32.5	(0,2,3)
27.40	3.2550	1.5	(1,2,2)
28.99	3.0799	4.5	(2,0,0)
30.29	2.9510	1.1	(0,3,1)
30.32	2.9483	20.5	(1,1,4)
30.67	2.9155	56.7	(2,1,0)
30.75	2.9077	47.5	(1,2,3)
31.57	2.8337	1.4	(2,0,2)
31.68	2.8242	34.0	(0,2,4)
33.09	2.7076	83.2	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.72412

eV/atom

Energy/atom

-27.60393

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.6039

eV/atom

Volume/atom

28.78

Å³

c/a Ratio

2.3484

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

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

Sr · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3065

J/mol·K

Ω Parameter

5.3652

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.477%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6338

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.184

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295658

Reference Citation

The crystal structure and related material properties of Sr6SnPd4Pb3 were obtained from the Materials Project database (MP-ID: mp-3295658, 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_Sr6SnPd4Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15982070
_cell_length_b   9.04306767
_cell_length_c   14.46554129
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6SnPd4Pb3
_chemical_formula_sum   'Sr12 Sn2 Pd8 Pb6'
_cell_volume   805.78381685
_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
  Sr  Sr0  1  0.14955333  0.39709647  0.59876691  1.0
  Sr  Sr1  1  0.85044667  0.60290353  0.09876691  1.0
  Sr  Sr2  1  0.14955333  0.10290353  0.40123309  1.0
  Sr  Sr3  1  0.85044667  0.89709647  0.90123309  1.0
  Sr  Sr4  1  0.85198792  0.60487339  0.40116269  1.0
  Sr  Sr5  1  0.14801208  0.39512661  0.90116269  1.0
  Sr  Sr6  1  0.85198792  0.89512661  0.59883731  1.0
  Sr  Sr7  1  0.14801208  0.10487339  0.09883731  1.0
  Sr  Sr8  1  0.64710508  0.25503681  0.75055928  1.0
  Sr  Sr9  1  0.35289492  0.74496319  0.25055928  1.0
  Sr  Sr10  1  0.64710508  0.24496319  0.24944072  1.0
  Sr  Sr11  1  0.35289492  0.75503681  0.74944072  1.0
  Sn  Sn12  1  0.36622037  0.75000000  0.50000000  1.0
  Sn  Sn13  1  0.63377963  0.25000000  0.00000000  1.0
  Pd  Pd14  1  0.37900481  0.02397778  0.58473438  1.0
  Pd  Pd15  1  0.62099519  0.97602222  0.08473438  1.0
  Pd  Pd16  1  0.37900481  0.47602222  0.41526562  1.0
  Pd  Pd17  1  0.62099519  0.52397778  0.91526562  1.0
  Pd  Pd18  1  0.61383491  0.96236512  0.41379386  1.0
  Pd  Pd19  1  0.38616509  0.03763488  0.91379386  1.0
  Pd  Pd20  1  0.61383491  0.53763488  0.58620614  1.0
  Pd  Pd21  1  0.38616509  0.46236512  0.08620614  1.0
  Pb  Pb22  1  0.63860138  0.25000000  0.50000000  1.0
  Pb  Pb23  1  0.36139862  0.75000000  0.00000000  1.0
  Pb  Pb24  1  0.15542232  0.10245169  0.74924361  1.0
  Pb  Pb25  1  0.84457768  0.89754831  0.24924361  1.0
  Pb  Pb26  1  0.15542232  0.39754831  0.25075639  1.0
  Pb  Pb27  1  0.84457768  0.60245169  0.75075639  1.0

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