PbN

Traditional Materials TRA

MP-ID: mp-973785 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

PbN

MP-ID

mp-973785

Elements

Sites

Density

9.0242

g/cm³

Volume

81.41

Å³

Cell a

3.7858

Cell b

3.7858

Cell c

6.5590

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
27.19	3.2795	32.0	(0,0,0,2)
27.20	3.2786	9.3	(1,-1,0,0)
27.20	3.2786	18.6	(1,0,-1,0)
30.48	2.9326	100.0	(1,0,-1,1)
38.84	2.3186	6.4	(1,-1,0,2)
38.84	2.3186	12.8	(1,0,-1,2)
48.07	1.8929	23.9	(2,-1,-1,0)
50.15	1.8190	31.0	(1,0,-1,3)
56.09	1.6398	4.1	(0,0,0,4)
56.10	1.6394	27.0	(2,-1,-1,2)
56.11	1.6393	1.3	(2,-2,0,0)
56.11	1.6393	2.5	(2,0,-2,0)
57.99	1.5904	17.3	(2,0,-2,1)
63.43	1.4666	1.4	(1,-1,0,4)
63.43	1.4666	2.9	(1,0,-1,4)
63.44	1.4663	4.7	(2,0,-2,2)
72.00	1.3116	3.6	(2,-2,0,3)
72.00	1.3116	7.1	(2,0,-2,3)
76.93	1.2394	10.3	(2,-1,-1,4)
76.94	1.2392	3.0	(3,-1,-2,0)
78.54	1.2179	8.3	(1,0,-1,5)
78.56	1.2176	5.0	(3,-2,-1,1)
78.56	1.2176	10.0	(3,-1,-2,1)
83.36	1.1593	1.4	(2,0,-2,4)

Get direct link

Energy Properties

Formation Energy/atom

0.66162

eV/atom

Energy/atom

-32.04532

eV/atom

Energy above Hull

0.6616

eV/atom

Uncorrected Energy

-5.1825

eV/atom

Volume/atom

20.35

Å³

c/a Ratio

1.7325

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

76.656

GPa

G_VRH

3.110

GPa

Young's Modulus E

9.206

GPa

Poisson Ratio ν

0.480

Pugh Ratio K/G

24.648

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-14.294

Lame λ

74.583

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pb · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Binary Alloy

Matrix Element

Pb · 0.500

Related Tasks

Related computation task IDs (5)

aaadcbwj aaadobom aaadunvf aaaetgcq aaafjbdz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973785

Reference Citation

The crystal structure and related material properties of PbN were obtained from the Materials Project database (MP-ID: mp-973785, 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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_PbN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78575028
_cell_length_b   3.78575028
_cell_length_c   6.55898000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000496
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PbN
_chemical_formula_sum   'Pb2 N2'
_cell_volume   81.40870452
_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
  Pb  Pb0  1  0.66666700  0.33333300  0.87034100  1.0
  Pb  Pb1  1  0.33333300  0.66666700  0.37034100  1.0
  N  N2  1  0.66666700  0.33333300  0.50466000  1.0
  N  N3  1  0.33333300  0.66666700  0.00466000  1.0

Get direct link