Basic Information
Formula
Sb2Pb2O7
MP-ID
mp-647520
Elements
3
Sites
22
Density
7.9941
g/cm³
Volume
319.85
ų
Cell a
7.6764
Å
Cell b
7.6764
Å
Cell c
7.6764
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.13 | 6.2677 | 4.8 | (1,1,1) |
| 27.25 | 3.2732 | 3.3 | (2,2,1) |
| 28.48 | 3.1339 | 100.0 | (2,2,2) |
| 33.00 | 2.7140 | 38.3 | (2,2,0) |
| 36.06 | 2.4905 | 6.4 | (3,2,2) |
| 43.31 | 2.0892 | 2.9 | (3,3,3) |
| 47.37 | 1.9191 | 44.0 | (4,2,2) |
| 49.68 | 1.8350 | 2.4 | (4,3,2) |
| 56.20 | 1.6366 | 45.6 | (4,4,2) |
| 58.94 | 1.5669 | 12.3 | (4,4,4) |
| 60.95 | 1.5202 | 1.0 | (5,3,3) |
| 66.11 | 1.4133 | 1.2 | (5,4,4) |
| 69.24 | 1.3570 | 6.9 | (4,4,0) |
| 71.08 | 1.3263 | 1.0 | (5,5,3) |
| 75.90 | 1.2535 | 1.1 | (6,4,3) |
| 76.50 | 1.2453 | 18.8 | (6,4,4) |
| 78.86 | 1.2137 | 16.6 | (6,4,2) |
| 80.63 | 1.1916 | 1.2 | (6,5,4) |
| 88.18 | 1.1080 | 13.5 | (6,6,4) |
| 89.91 | 1.0911 | 1.1 | (6,6,5) |
Energy Properties
Formation Energy/atom
-1.73601
eV/atom
Energy/atom
-6.31047
eV/atom
Energy above Hull
0.0861
eV/atom
Uncorrected Energy
-5.8733
eV/atom
Volume/atom
14.54
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.5000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001560
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9075
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5452
J/mol·K
Ω Parameter
4.3994
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.795%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6072
smaller = more stable mixing
VEC
4.182
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.529
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8261
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-647520
Reference Citation
The crystal structure and related material properties of Sb2Pb2O7 were obtained from the Materials Project database (MP-ID: mp-647520, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Sb2Pb2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67635829
_cell_length_b 7.67635829
_cell_length_c 7.67635829
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2Pb2O7
_chemical_formula_sum 'Sb4 Pb4 O14'
_cell_volume 319.85320940
_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
Sb Sb0 1 0.12500000 0.62500000 0.12500000 1.0
Sb Sb1 1 0.12500000 0.12500000 0.12500000 1.0
Sb Sb2 1 0.62500000 0.12500000 0.12500000 1.0
Sb Sb3 1 0.12500000 0.12500000 0.62500000 1.0
Pb Pb4 1 0.62500000 0.12500000 0.62500000 1.0
Pb Pb5 1 0.12500000 0.62500000 0.62500000 1.0
Pb Pb6 1 0.62500000 0.62500000 0.12500000 1.0
Pb Pb7 1 0.62500000 0.62500000 0.62500000 1.0
O O8 1 0.05769900 0.44230100 0.05769900 1.0
O O9 1 0.05769900 0.44230100 0.44230100 1.0
O O10 1 0.80769900 0.19230100 0.80769900 1.0
O O11 1 0.80769900 0.19230100 0.19230100 1.0
O O12 1 0.19230100 0.80769900 0.19230100 1.0
O O13 1 0.75000000 0.75000000 0.75000000 1.0
O O14 1 0.19230100 0.19230100 0.80769900 1.0
O O15 1 0.44230100 0.05769900 0.05769900 1.0
O O16 1 0.44230100 0.05769900 0.44230100 1.0
O O17 1 0.19230100 0.80769900 0.80769900 1.0
O O18 1 0.05769900 0.05769900 0.44230100 1.0
O O19 1 0.50000000 0.50000000 0.50000000 1.0
O O20 1 0.44230100 0.44230100 0.05769900 1.0
O O21 1 0.80769900 0.80769900 0.19230100 1.0
