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Pb3NO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-867984 · Space group: Pca2_1 (#29)

Materials Project API

Basic Information

Formula
Pb3NO6
MP-ID
mp-867984
Elements
3
Sites
40
Density
6.6723
g/cm³
Volume
728.30
ų
Cell a
5.6941
Å
Cell b
8.9278
Å
Cell c
14.3266
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pca2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 24)
2θd (Å)Ihkl
11.68 7.5770 4.6 (0,1,1)
12.36 7.1633 78.5 (0,0,2)
19.50 4.5520 20.8 (1,1,1)
19.89 4.4639 1.1 (0,2,0)
19.92 4.4574 18.2 (1,0,2)
22.29 3.9880 1.1 (1,1,2)
23.48 3.7885 2.4 (0,2,2)
24.86 3.5817 13.2 (0,0,4)
26.12 3.4120 1.4 (1,2,1)
26.32 3.3857 95.8 (1,1,3)
28.29 3.1542 100.0 (1,2,2)
29.46 3.0318 9.8 (1,0,4)
30.03 2.9759 3.0 (0,3,0)
30.68 2.9137 42.7 (0,3,1)
31.42 2.8470 42.0 (2,0,0)
31.62 2.8298 4.8 (1,2,3)
33.88 2.6457 7.7 (2,0,2)
34.58 2.5939 2.5 (1,3,1)
35.54 2.5257 1.6 (0,3,3)
35.80 2.5080 55.4 (1,2,4)
36.52 2.4604 6.5 (1,1,5)
37.67 2.3878 20.0 (0,0,6)
39.01 2.3087 6.1 (1,3,3)
39.36 2.2889 1.4 (0,3,4)
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Energy Properties

Formation Energy/atom
-1.17180
eV/atom
Energy/atom
-6.08820
eV/atom
Energy above Hull
0.1183
eV/atom
Uncorrected Energy
-5.6760
eV/atom
Volume/atom
18.21
ų
c/a Ratio
2.5161

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0114
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.005510
μB/ų

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
0.100

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8979
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4655
J/mol·K
Ω Parameter
0.4471
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.066%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4965
smaller = more stable mixing
VEC
4.100
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.663
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.513
Family
Interstitial Alloy
Matrix Element
O · 0.600

Related Tasks

Related computation task IDs (3)
aaacckte aaadrygx aaaeczyo

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-867984
Reference Citation

The crystal structure and related material properties of Pb3NO6 were obtained from the Materials Project database (MP-ID: mp-867984, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Pb3NO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69408000
_cell_length_b   8.92777600
_cell_length_c   14.32658900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb3NO6
_chemical_formula_sum   'Pb12 N4 O24'
_cell_volume   728.29889629
_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
  Pb  Pb0  1  0.10198100  0.73302700  0.83653100  1.0
  Pb  Pb1  1  0.60198100  0.26697300  0.16346900  1.0
  Pb  Pb2  1  0.60198100  0.73302700  0.66346900  1.0
  Pb  Pb3  1  0.10198100  0.26697300  0.33653100  1.0
  Pb  Pb4  1  0.08345800  0.04346600  0.66529500  1.0
  Pb  Pb5  1  0.58345800  0.95653400  0.33470500  1.0
  Pb  Pb6  1  0.58345800  0.04346600  0.83470500  1.0
  Pb  Pb7  1  0.08345800  0.95653400  0.16529500  1.0
  Pb  Pb8  1  0.09292900  0.42503700  0.66486900  1.0
  Pb  Pb9  1  0.59292900  0.57496300  0.33513100  1.0
  Pb  Pb10  1  0.59292900  0.42503700  0.83513100  1.0
  Pb  Pb11  1  0.09292900  0.57496300  0.16486900  1.0
  N  N12  1  0.06636000  0.73058200  0.48948000  1.0
  N  N13  1  0.56636000  0.26941800  0.51052000  1.0
  N  N14  1  0.56636000  0.73058200  0.01052000  1.0
  N  N15  1  0.06636000  0.26941800  0.98948000  1.0
  O  O16  1  0.85168800  0.57234400  0.75506300  1.0
  O  O17  1  0.35168800  0.42765600  0.24493700  1.0
  O  O18  1  0.35168800  0.57234400  0.74493700  1.0
  O  O19  1  0.85168800  0.42765600  0.25506300  1.0
  O  O20  1  0.84821400  0.89602100  0.75700900  1.0
  O  O21  1  0.34821400  0.10397900  0.24299100  1.0
  O  O22  1  0.34821400  0.89602100  0.74299100  1.0
  O  O23  1  0.84821400  0.10397900  0.25700900  1.0
  O  O24  1  0.11593200  0.73061900  0.57761800  1.0
  O  O25  1  0.61593200  0.26938100  0.42238200  1.0
  O  O26  1  0.61593200  0.73061900  0.92238200  1.0
  O  O27  1  0.11593200  0.26938100  0.07761800  1.0
  O  O28  1  0.25270000  0.23179800  0.75676900  1.0
  O  O29  1  0.75270000  0.76820200  0.24323100  1.0
  O  O30  1  0.75270000  0.23179800  0.74323100  1.0
  O  O31  1  0.25270000  0.76820200  0.25676900  1.0
  O  O32  1  0.02925600  0.85395800  0.44964600  1.0
  O  O33  1  0.52925600  0.14604200  0.55035400  1.0
  O  O34  1  0.52925600  0.85395800  0.05035400  1.0
  O  O35  1  0.02925600  0.14604200  0.94964600  1.0
  O  O36  1  0.05438100  0.60784700  0.44710100  1.0
  O  O37  1  0.55438100  0.39215300  0.55289900  1.0
  O  O38  1  0.55438100  0.60784700  0.05289900  1.0
  O  O39  1  0.05438100  0.39215300  0.94710100  1.0
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