Na15BiPb3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294377 · Space group: Cc (#9)
Basic Information
Formula
Na15BiPb3
MP-ID
mp-3294377
Elements
3
Sites
38
Density
3.4239
g/cm³
Volume
1,140.12
ų
Cell a
11.4038
Å
Cell b
11.4148
Å
Cell c
11.3883
Å
α Angle
109.50
°
β Angle
109.46
°
γ Angle
109.52
°
Space Group
Cc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.48 | 5.3800 | 18.1 | (1,-2,0) |
| 16.48 | 5.3793 | 9.1 | (0,2,-1) |
| 16.49 | 5.3761 | 19.4 | (2,-1,0) |
| 16.50 | 5.3741 | 8.3 | (2,0,-1) |
| 16.50 | 5.3717 | 19.2 | (1,1,0) |
| 16.51 | 5.3687 | 17.3 | (0,1,1) |
| 16.52 | 5.3674 | 18.1 | (1,0,1) |
| 19.05 | 4.6593 | 50.4 | (2,-2,0) |
| 19.06 | 4.6555 | 100.0 | (0,2,0) |
| 19.08 | 4.6522 | 99.0 | (2,0,0) |
| 19.10 | 4.6464 | 49.2 | (0,0,2) |
| 21.33 | 4.1651 | 22.3 | (2,-2,1) |
| 21.34 | 4.1642 | 23.2 | (1,2,-1) |
| 21.35 | 4.1627 | 23.6 | (1,-2,-1) |
| 21.35 | 4.1624 | 23.8 | (2,1,-1) |
| 21.35 | 4.1609 | 11.7 | (2,-1,1) |
| 21.35 | 4.1609 | 11.7 | (2,-1,-2) |
| 21.37 | 4.1582 | 24.5 | (1,-1,2) |
| 25.28 | 3.5224 | 4.3 | (2,-3,0) |
| 25.29 | 3.5212 | 3.4 | (0,3,-1) |
| 25.29 | 3.5212 | 4.0 | (1,-3,0) |
| 25.30 | 3.5206 | 4.0 | (3,-2,0) |
| 25.31 | 3.5183 | 3.8 | (3,-1,0) |
| 25.32 | 3.5180 | 3.8 | (3,0,-1) |
Energy Properties
Formation Energy/atom
-0.26644
eV/atom
Energy/atom
-15.04646
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.0465
eV/atom
Volume/atom
30.00
ų
c/a Ratio
0.9986
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.789
Element Family
Alkali-AlkEarth
Solute Fraction
0.211
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6330
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.2631
J/mol·K
Ω Parameter
0.0814
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
3.669%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5427
smaller = more stable mixing
VEC
1.684
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.914
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5762
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.684
Family
Na-rich Multi-Component
Matrix Element
Na · 0.789
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294377
Reference Citation
The crystal structure and related material properties of Na15BiPb3 were obtained from the Materials Project database (MP-ID: mp-3294377, 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_Na15BiPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.40377695
_cell_length_b 11.41481684
_cell_length_c 11.38826194
_cell_angle_alpha 109.50249263
_cell_angle_beta 109.46318885
_cell_angle_gamma 109.52272596
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na15BiPb3
_chemical_formula_sum 'Na30 Bi2 Pb6'
_cell_volume 1140.12340298
_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
Na Na0 1 0.62890069 0.37436528 0.24684239 1.0
Na Na1 1 0.24473704 0.62226558 0.37234349 1.0
Na Na2 1 0.74782287 0.87463661 0.12342507 1.0
Na Na3 1 0.12439780 0.75121154 0.87657493 1.0
Na Na4 1 0.37239255 0.24992109 0.62765651 1.0
Na Na5 1 0.88205830 0.12752289 0.75315761 1.0
Na Na6 1 0.07809614 0.27258552 0.10872294 1.0
Na Na7 1 0.69250965 0.03158279 0.92232508 1.0
Na Na8 1 0.88983660 0.47517228 0.16468335 1.0
Na Na9 1 0.15915413 0.88367302 0.47029260 1.0
Na Na10 1 0.33440092 0.81107381 0.73056761 1.0
Na Na11 1 0.72697122 0.33687682 0.81682738 1.0
Na Na12 1 0.02536606 0.91350528 0.68818639 1.0
Na Na13 1 0.22515325 0.31048892 0.83531665 1.0
Na Na14 1 0.18886253 0.41338142 0.52970740 1.0
Na Na15 1 0.98023742 0.39358752 0.66856839 1.0
Na Na16 1 0.30888528 0.83502863 0.21994010 1.0
Na Na17 1 0.52848329 0.18877331 0.40838610 1.0
Na Na18 1 0.38792958 0.66378918 0.97328973 1.0
Na Na19 1 0.10383430 0.08050619 0.26943239 1.0
Na Na20 1 0.27018556 0.10925871 0.07767492 1.0
Na Na21 1 0.83717968 0.22531889 0.31181361 1.0
Na Na22 1 0.41014484 0.52004944 0.18317262 1.0
Na Na23 1 0.66584557 0.97246071 0.38475990 1.0
Na Na24 1 0.62009819 0.78038821 0.59161390 1.0
Na Na25 1 0.58894318 0.61508853 0.78005990 1.0
Na Na26 1 0.78108567 0.58769980 0.61524010 1.0
Na Na27 1 0.81166903 0.72501913 0.33143161 1.0
Na Na28 1 0.91464185 0.69050045 0.02671027 1.0
Na Na29 1 0.46937420 0.16386258 0.89127706 1.0
Bi Bi30 1 0.41784298 0.41701172 0.41770123 1.0
Bi Bi31 1 0.50014174 0.99931049 0.58229877 1.0
Pb Pb32 1 0.58320802 0.49745265 0.99691230 1.0
Pb Pb33 1 0.00177006 0.58505589 0.50045861 1.0
Pb Pb34 1 0.08629572 0.50054035 0.00308770 1.0
Pb Pb35 1 0.00131145 0.08459729 0.49954139 1.0
Pb Pb36 1 0.49907147 0.00217239 0.08790928 1.0
Pb Pb37 1 0.91116219 0.91426311 0.91209072 1.0
