PdN

传统材料 TRA

MP-ID: mp-999303 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PdN

MP-ID

mp-999303

Elements

Sites

Density

9.1431

g/cm³

Volume

43.74

Å³

Cell a

3.0356

Cell b

3.0356

Cell c

5.4816

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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 10)

2θ	d (Å)	I	hkl
32.67	2.7408	32.4	(0,0,0,2)
34.11	2.6289	100.0	(1,0,-1,0)
37.96	2.3704	1.9	(1,0,-1,1)
47.95	1.8972	95.6	(1,0,-1,2)
61.05	1.5178	24.7	(2,-1,-1,0)
68.47	1.3704	5.7	(0,0,0,4)
70.99	1.3278	21.5	(2,-1,-1,2)
71.82	1.3144	11.4	(2,0,-2,0)
78.75	1.2152	17.7	(1,0,-1,4)
81.15	1.1852	19.5	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

0.89401

eV/atom

Energy/atom

-15.15059

eV/atom

Energy above Hull

0.8940

eV/atom

Uncorrected Energy

-5.6837

eV/atom

Volume/atom

10.94

Å³

c/a Ratio

1.8058

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

212.496

GPa

G_VRH

-14.759

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-14.398

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-7.914

Lame λ

222.335

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.424

Family

Binary Alloy

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (5)

aaaciqsj aaadrhug aaadxxkg aaaetbdc aaafyibg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999303

Reference Citation

The crystal structure and related material properties of PdN were obtained from the Materials Project database (MP-ID: mp-999303, 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_PdN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03555411
_cell_length_b   3.03555411
_cell_length_c   5.48155300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdN
_chemical_formula_sum   'Pd2 N2'
_cell_volume   43.74316425
_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
  Pd  Pd0  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.33333300  0.66666700  0.25000000  1.0
  N  N3  1  0.66666700  0.33333300  0.75000000  1.0

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