K2Si2Pb2O

高熵材料 HEA

MP-ID: mp-643141 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

K2Si2Pb2O

MP-ID

mp-643141

Elements

Sites

Density

5.2385

g/cm³

Volume

179.02

Å³

Cell a

5.5453

Cell b

5.5453

Cell c

6.7226

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

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
13.17	6.7226	78.4	(0,0,0,1)
18.48	4.8024	32.7	(1,0,-1,0)
22.76	3.9077	44.3	(1,0,-1,1)
26.52	3.3613	34.9	(0,0,0,2)
32.29	2.7726	100.0	(2,-1,-1,0)
32.51	2.7538	49.8	(1,0,-1,2)
35.01	2.5632	51.0	(2,-1,-1,1)
37.45	2.4012	6.2	(2,0,-2,0)
39.87	2.2613	7.3	(2,0,-2,1)
39.87	2.2613	3.7	(2,-2,0,1)
40.25	2.2409	5.1	(0,0,0,3)
42.25	2.1389	61.0	(2,-1,-1,2)
44.62	2.0307	10.3	(1,0,-1,3)
46.48	1.9539	12.3	(2,0,-2,2)
46.48	1.9539	6.1	(2,-2,0,2)
50.27	1.8151	3.7	(3,-1,-2,0)
50.27	1.8151	1.8	(3,-2,-1,0)
52.20	1.7524	10.3	(3,-1,-2,1)
52.51	1.7428	15.1	(2,-1,-1,3)
54.61	1.6806	7.2	(0,0,0,4)
56.14	1.6383	3.5	(2,0,-2,3)
56.14	1.6383	1.8	(2,-2,0,3)
57.58	1.6008	18.8	(3,0,-3,0)
57.72	1.5971	19.5	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.22923

eV/atom

Energy/atom

-3.87018

eV/atom

Energy above Hull

0.6229

eV/atom

Uncorrected Energy

-3.7720

eV/atom

Volume/atom

25.57

Å³

c/a Ratio

1.2123

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

34.0714

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.506%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8507

smaller = more stable mixing

VEC

3.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.250

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmvaz aaadswmx aaaeadka aaaeuoaa aaafiefc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643141

Reference Citation

The crystal structure and related material properties of K2Si2Pb2O were obtained from the Materials Project database (MP-ID: mp-643141, 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_K2Si2Pb2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54527746
_cell_length_b   5.54527746
_cell_length_c   6.72256800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999360
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Si2Pb2O
_chemical_formula_sum   'K2 Si2 Pb2 O1'
_cell_volume   179.02448226
_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
  K  K0  1  0.66666700  0.33333300  0.50000000  1.0
  K  K1  1  0.33333300  0.66666700  0.50000000  1.0
  Si  Si2  1  0.00000000  0.00000000  0.76671600  1.0
  Si  Si3  1  0.00000000  0.00000000  0.23328400  1.0
  Pb  Pb4  1  0.66666700  0.33333300  0.00000000  1.0
  Pb  Pb5  1  0.33333300  0.66666700  0.00000000  1.0
  O  O6  1  0.00000000  0.00000000  0.50000000  1.0

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