PdN

Traditional Materials TRA

MP-ID: mp-999293 · Space group: P4_2/mmc (#131)

Materials Project API

Basic Information

Formula

PdN

MP-ID

mp-999293

Elements

Sites

Density

8.1311

g/cm³

Volume

49.19

Å³

Cell a

2.9362

Cell b

2.9362

Cell c

5.7054

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mmc

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 11)

2θ	d (Å)	I	hkl
30.44	2.9362	1.2	(1,0,0)
31.36	2.8527	24.2	(0,0,2)
34.35	2.6107	100.0	(1,0,1)
43.59	2.0762	20.0	(1,1,0)
54.68	1.6787	31.4	(1,1,2)
57.76	1.5962	21.8	(1,0,3)
63.35	1.4681	9.8	(2,0,0)
65.43	1.4264	4.4	(0,0,4)
72.40	1.3054	9.1	(2,0,2)
74.09	1.2797	20.4	(2,1,1)
81.95	1.1757	6.5	(1,1,4)

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Energy Properties

Formation Energy/atom

0.66336

eV/atom

Energy/atom

-15.38124

eV/atom

Energy above Hull

0.6634

eV/atom

Uncorrected Energy

-5.9143

eV/atom

Volume/atom

12.30

Å³

c/a Ratio

1.9432

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 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

0.424

Family

Binary Alloy

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (5)

aaaciorr aaadumft aaadxywk aaaesbei aaafxcbp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999293

Reference Citation

The crystal structure and related material properties of PdN were obtained from the Materials Project database (MP-ID: mp-999293, 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   2.93617800
_cell_length_b   2.93617800
_cell_length_c   5.70542600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdN
_chemical_formula_sum   'Pd2 N2'
_cell_volume   49.18728342
_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  0.50000000  0.00000000  0.50000000  1.0
  Pd  Pd1  1  0.00000000  0.50000000  0.00000000  1.0
  N  N2  1  0.00000000  0.00000000  0.75000000  1.0
  N  N3  1  0.00000000  0.00000000  0.25000000  1.0

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