NaCaPb2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-982443 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

NaCaPb2

MP-ID

mp-982443

Elements

Sites

Density

6.8524

g/cm³

Volume

115.70

Å³

Cell a

5.4696

Cell b

5.4696

Cell c

5.4696

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 11)

2θ	d (Å)	I	hkl
23.00	3.8676	60.5	(1,1,0)
32.75	2.7348	100.0	(2,1,1)
40.39	2.2330	19.9	(2,2,2)
46.99	1.9338	18.4	(2,2,0)
52.94	1.7296	28.1	(3,2,1)
58.45	1.5789	38.6	(3,3,2)
68.64	1.3674	12.0	(4,2,2)
73.45	1.2892	14.1	(4,3,3)
78.15	1.2230	16.9	(4,3,1)
82.77	1.1661	8.6	(4,4,2)
87.34	1.1165	4.4	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.32967

eV/atom

Energy/atom

-3.02283

eV/atom

Energy above Hull

0.0145

eV/atom

Uncorrected Energy

-31.2111

eV/atom

Volume/atom

28.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pb · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.1308

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.977%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6829

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.391

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.669

Family

Pb-rich Multi-Component

Matrix Element

Pb · 0.500

Related Tasks

Related computation task IDs (5)

aaadmfag aaadweia aaaegsrl aaaeotxg aaafciav

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-982443

Reference Citation

The crystal structure and related material properties of NaCaPb2 were obtained from the Materials Project database (MP-ID: mp-982443, 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_NaCaPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46959615
_cell_length_b   5.46959615
_cell_length_c   5.46959615
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaPb2
_chemical_formula_sum   'Na1 Ca1 Pb2'
_cell_volume   115.70464293
_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  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.00000000  -0.00000000  -0.00000000  1.0
  Pb  Pb2  1  0.75000000  0.75000000  0.75000000  1.0
  Pb  Pb3  1  0.25000000  0.25000000  0.25000000  1.0

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