NaIrPb
High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELAMP-ID: mp-631317 · Space group: F-43m (#216)
Basic Information
Formula
NaIrPb
MP-ID
mp-631317
Elements
3
Sites
3
Density
10.2577
g/cm³
Volume
68.38
ų
Cell a
4.5900
Å
Cell b
4.5900
Å
Cell c
4.5900
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.74 | 3.7477 | 1.2 | (1,1,1) |
| 27.48 | 3.2456 | 98.3 | (1,1,0) |
| 39.26 | 2.2950 | 100.0 | (2,1,1) |
| 48.59 | 1.8739 | 28.7 | (2,2,2) |
| 56.73 | 1.6228 | 17.3 | (2,2,0) |
| 64.16 | 1.4515 | 38.3 | (3,2,1) |
| 71.16 | 1.3250 | 35.5 | (3,3,2) |
| 84.42 | 1.1475 | 11.5 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.81109
eV/atom
Energy/atom
-36.59180
eV/atom
Energy above Hull
0.9911
eV/atom
Uncorrected Energy
-3.7515
eV/atom
Volume/atom
22.79
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
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
49.954
GPa
GVRH
-166.496
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-14.514
Pugh Ratio K/G
-0.300
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
14.245
Lame λ
160.951
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.4427
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.949%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6316
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-25.522
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.230
Family
Na-rich Multi-Component
Matrix Element
Na · 0.333
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
14.2450
Homogeneous Poisson ν
-14.5140
Homogeneity
-14.5140
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-631317
Reference Citation
The crystal structure and related material properties of NaIrPb were obtained from the Materials Project database (MP-ID: mp-631317, 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_NaIrPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59002104
_cell_length_b 4.59002104
_cell_length_c 4.59002104
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaIrPb
_chemical_formula_sum 'Na1 Ir1 Pb1'
_cell_volume 68.37998950
_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
Na Na0 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir1 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb2 1 0.00000000 0.00000000 0.00000000 1.0
