NiPbO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078668 · Space group: R3c (#161)

Materials Project API

Basic Information

Formula

NiPbO3

MP-ID

mp-1078668

Elements

Sites

Density

8.8620

g/cm³

Volume

117.63

Å³

Cell a

5.3912

Cell b

5.3924

Cell c

5.6143

α Angle

90.00

β Angle

61.30

γ Angle

120.00

Space Group

R3c

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
22.88	3.8862	78.1	(1,-1,1)
22.88	3.8861	78.1	(0,1,1)
22.89	3.8856	78.0	(1,0,0)
31.93	2.8030	100.0	(0,1,-1)
31.93	2.8027	100.0	(1,0,2)
31.93	2.8027	100.0	(1,-1,-1)
33.23	2.6962	91.5	(1,-2,0)
33.23	2.6958	91.4	(1,1,1)
33.24	2.6956	91.4	(2,-1,1)
38.54	2.3362	30.8	(0,0,2)
38.55	2.3354	1.5	(1,-2,1)
38.55	2.3352	1.5	(1,-2,-1)
38.56	2.3351	1.5	(1,1,0)
38.56	2.3350	1.5	(1,1,2)
38.56	2.3350	1.5	(2,-1,2)
38.56	2.3348	1.5	(2,-1,0)
40.73	2.2153	21.6	(0,2,0)
40.74	2.2150	21.6	(2,-2,0)
40.74	2.2148	21.6	(2,0,2)
46.75	1.9431	40.6	(2,-2,2)
46.75	1.9431	40.6	(0,2,2)
46.76	1.9428	40.6	(2,0,0)
51.78	1.7657	19.1	(1,-2,2)
51.78	1.7655	19.1	(1,-2,-2)

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Energy Properties

Formation Energy/atom

-1.28932

eV/atom

Energy/atom

-6.15666

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3069

eV/atom

Volume/atom

11.76

Å³

c/a Ratio

1.0414

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9234

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

1.2621

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.766%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6602

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.121

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaadopny aaadvrsd aaaesqjo aaafbkea aaafzzpf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078668

Reference Citation

The crystal structure and related material properties of NiPbO3 were obtained from the Materials Project database (MP-ID: mp-1078668, 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…

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Raw CIF Data

# generated using pymatgen
data_NiPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39124427
_cell_length_b   5.39240066
_cell_length_c   5.61426397
_cell_angle_alpha   90.00131380
_cell_angle_beta   61.30477485
_cell_angle_gamma   120.00227303
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPbO3
_chemical_formula_sum   'Ni2 Pb2 O6'
_cell_volume   117.63280281
_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
  Ni  Ni0  1  0.99642851  0.99819372  0.00533648  1.0
  Ni  Ni1  1  0.99642428  0.49822768  0.50534288  1.0
  Pb  Pb2  1  0.42778998  0.21384339  0.35836397  1.0
  Pb  Pb3  1  0.42775375  0.71397386  0.85836658  1.0
  O  O4  1  0.50452281  0.37503261  0.71120618  1.0
  O  O5  1  0.15941946  0.78433453  0.71121906  1.0
  O  O6  1  0.91367158  0.12935470  0.71116751  1.0
  O  O7  1  0.91362911  0.28427692  0.21121252  1.0
  O  O8  1  0.15944644  0.87510211  0.21115722  1.0
  O  O9  1  0.50451509  0.62945850  0.21122860  1.0

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