Re3Pb3O10
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-937876 · Space group: Imm2 (#44)
Basic Information
Formula
Re3Pb3O10
MP-ID
mp-937876
Elements
3
Sites
64
Density
10.0370
g/cm³
Volume
886.91
ų
Cell a
16.7713
Å
Cell b
16.7713
Å
Cell c
16.7713
Å
α Angle
154.28
°
β Angle
154.28
°
γ Angle
36.69
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.26 | 3.0527 | 100.0 | (4,2,-4) |
| 33.78 | 2.6532 | 13.7 | (6,6,-6) |
| 33.97 | 2.6390 | 27.4 | (2,-2,0) |
| 48.66 | 1.8710 | 27.3 | (8,4,-6) |
| 48.80 | 1.8660 | 14.1 | (2,-2,2) |
| 57.67 | 1.5984 | 14.5 | (10,8,-10) |
| 57.92 | 1.5921 | 30.3 | (6,0,-4) |
| 60.67 | 1.5263 | 12.5 | (8,4,-8) |
| 71.06 | 1.3266 | 2.0 | (12,12,-12) |
| 71.50 | 1.3195 | 4.5 | (4,-4,0) |
| 78.85 | 1.2139 | 12.0 | (12,6,-10) |
| 79.06 | 1.2112 | 6.3 | (6,0,-6) |
| 81.15 | 1.1853 | 5.2 | (14,10,-12) |
| 81.46 | 1.1815 | 5.7 | (10,2,-6) |
| 81.57 | 1.1802 | 5.7 | (4,-4,2) |
Energy Properties
Formation Energy/atom
-1.75825
eV/atom
Energy/atom
-7.88087
eV/atom
Energy above Hull
0.0581
eV/atom
Uncorrected Energy
-7.4515
eV/atom
Volume/atom
13.86
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.1285
μB
Mag. Ordering
FiM
Mag. Sites
12
Magnetization/Volume
0.013670
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.625
Element Family
Metalloid-Nonmetal
Solute Fraction
0.375
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9215
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.6613
J/mol·K
Ω Parameter
1.3365
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
49.906%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6548
smaller = more stable mixing
VEC
4.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.560
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8388
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.554
Family
O-rich Multi-Component
Matrix Element
O · 0.625
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-937876
Reference Citation
The crystal structure and related material properties of Re3Pb3O10 were obtained from the Materials Project database (MP-ID: mp-937876, 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_Re3Pb3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.77127424
_cell_length_b 16.77127424
_cell_length_c 16.77127424
_cell_angle_alpha 154.28488456
_cell_angle_beta 154.28488456
_cell_angle_gamma 36.68566229
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re3Pb3O10
_chemical_formula_sum 'Re12 Pb12 O40'
_cell_volume 886.91265869
_cell_formula_units_Z 4
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
Re Re0 1 0.45672500 0.20668100 0.74995600 1.0
Re Re1 1 0.45668100 0.20672500 0.24995600 1.0
Re Re2 1 0.79327500 0.04323100 0.24995600 1.0
Re Re3 1 0.79327500 0.54331900 0.75004400 1.0
Re Re4 1 0.95676900 0.20672500 0.75004400 1.0
Re Re5 1 0.12500000 0.37500000 0.25000000 1.0
Re Re6 1 0.12500000 0.87500000 0.75000000 1.0
Re Re7 1 0.29323100 0.54327500 0.74995600 1.0
Re Re8 1 0.45672500 0.70676900 0.25004400 1.0
Re Re9 1 0.79331900 0.54327500 0.25004400 1.0
Re Re10 1 0.62500000 0.87500000 0.75000000 1.0
Re Re11 1 0.12500000 0.87500000 0.25000000 1.0
Pb Pb12 1 0.78910100 0.03818200 0.75091900 1.0
Pb Pb13 1 0.28726300 0.03818200 0.24908100 1.0
Pb Pb14 1 0.12500000 0.37500000 0.75000000 1.0
Pb Pb15 1 0.62500000 0.37500000 0.25000000 1.0
Pb Pb16 1 0.46089900 0.71181800 0.74908100 1.0
Pb Pb17 1 0.96181800 0.21089900 0.24908100 1.0
Pb Pb18 1 0.62500000 0.87500000 0.25000000 1.0
Pb Pb19 1 0.62500000 0.37500000 0.75000000 1.0
Pb Pb20 1 0.96273700 0.71181800 0.25091900 1.0
Pb Pb21 1 0.28818200 0.53910100 0.25091900 1.0
Pb Pb22 1 0.96181800 0.71273700 0.75091900 1.0
Pb Pb23 1 0.28818200 0.03726300 0.74908100 1.0
O O24 1 0.22322000 0.10617700 0.49778700 1.0
O O25 1 0.32427800 0.32427800 0.00000000 1.0
O O26 1 0.60839000 0.10617700 0.88295700 1.0
O O27 1 0.55653200 0.05653200 0.11306400 1.0
O O28 1 0.55653200 0.44346800 0.50000000 1.0
O O29 1 0.81284500 0.31284500 0.50000000 1.0
O O30 1 0.67572200 0.67572200 0.00000000 1.0
O O31 1 0.68715500 0.18715500 0.50000000 1.0
O O32 1 0.94346800 0.05653200 0.50000000 1.0
O O33 1 0.94346800 0.44346800 0.88693600 1.0
O O34 1 0.89382300 0.39161000 0.11704300 1.0
O O35 1 0.97543300 0.35839000 0.00221300 1.0
O O36 1 0.89382300 0.77678000 0.50221300 1.0
O O37 1 0.14342100 0.64342100 0.50000000 1.0
O O38 1 0.23009000 0.23009000 0.00000000 1.0
O O39 1 0.10657900 0.10657900 0.00000000 1.0
O O40 1 0.01991000 0.51991000 0.50000000 1.0
O O41 1 0.27456700 0.39161000 0.49778700 1.0
O O42 1 0.35617700 0.35839000 0.38295700 1.0
O O43 1 0.27456700 0.77678000 0.88295700 1.0
O O44 1 0.22322000 0.72543300 0.11704300 1.0
O O45 1 0.30653200 0.30653200 0.61306400 1.0
O O46 1 0.30653200 0.69346800 0.00000000 1.0
O O47 1 0.48009000 0.98009000 0.50000000 1.0
O O48 1 0.57427800 0.07427800 0.50000000 1.0
O O49 1 0.56284500 0.56284500 0.00000000 1.0
O O50 1 0.43715500 0.43715500 0.00000000 1.0
O O51 1 0.35338500 0.85338500 0.50000000 1.0
O O52 1 0.60839000 0.72543300 0.50221300 1.0
O O53 1 0.69346800 0.30653200 0.00000000 1.0
O O54 1 0.69346800 0.69346800 0.38693600 1.0
O O55 1 0.64161000 0.64382300 0.61704300 1.0
O O56 1 0.64161000 0.02456700 0.99778700 1.0
O O57 1 0.89342100 0.89342100 0.00000000 1.0
O O58 1 0.92572200 0.42572200 0.50000000 1.0
O O59 1 0.76991000 0.76991000 0.00000000 1.0
O O60 1 0.02678000 0.64382300 0.00221300 1.0
O O61 1 0.02678000 0.02456700 0.38295700 1.0
O O62 1 0.97543300 0.97322000 0.61704300 1.0
O O63 1 0.35617700 0.97322000 0.99778700 1.0
