PdN2

Traditional Materials TRA

MP-ID: mp-1019239 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

PdN2

MP-ID

mp-1019239

Elements

Sites

Density

4.0007

g/cm³

Volume

55.80

Å³

Cell a

4.7451

Cell b

4.7451

Cell c

4.7451

α Angle

143.58

β Angle

116.00

γ Angle

75.93

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
21.29	4.1738	99.2	(1,0,0)
23.79	3.7409	100.0	(1,1,-1)
32.47	2.7572	86.2	(0,1,0)
35.13	2.5548	28.9	(0,0,1)
35.71	2.5145	22.6	(1,-1,1)
40.37	2.2343	20.0	(2,1,-1)
42.87	2.1097	34.1	(1,1,0)
43.36	2.0869	25.9	(2,0,0)
47.64	1.9088	27.3	(1,2,-1)
48.68	1.8704	12.7	(2,2,-2)
49.03	1.8579	35.8	(1,0,1)
56.24	1.6358	13.6	(2,-1,1)
60.94	1.5204	18.3	(2,1,0)
61.44	1.5092	12.3	(2,2,-1)
61.82	1.5008	8.7	(3,1,-1)
62.64	1.4830	5.6	(1,-1,-1)
63.77	1.4594	9.1	(1,-1,2)
65.03	1.4342	5.2	(3,2,-2)
66.96	1.3974	9.6	(0,1,1)
67.30	1.3913	7.7	(3,0,0)
68.00	1.3786	8.6	(0,2,0)
69.09	1.3596	14.1	(2,0,1)
70.49	1.3360	7.7	(2,3,-2)
74.24	1.2774	5.0	(0,0,2)

Get direct link

Energy Properties

Formation Energy/atom

0.09608

eV/atom

Energy/atom

-13.64324

eV/atom

Energy above Hull

0.0961

eV/atom

Uncorrected Energy

-6.9475

eV/atom

Volume/atom

18.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.639

Family

Binary Alloy

Matrix Element

N · 0.667

Related Tasks

Related computation task IDs (5)

aaadnuez aaadwocm aaadxyrs aaaethqx aaafizxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019239

Reference Citation

The crystal structure and related material properties of PdN2 were obtained from the Materials Project database (MP-ID: mp-1019239, 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_PdN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74511435
_cell_length_b   4.74511435
_cell_length_c   4.74511435
_cell_angle_alpha   143.57653302
_cell_angle_beta   116.00027062
_cell_angle_gamma   75.93478934
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdN2
_chemical_formula_sum   'Pd1 N2'
_cell_volume   55.79871280
_cell_formula_units_Z   1
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  0.00000000  1.0
  N  N1  1  0.61328300  0.00000000  0.61328300  1.0
  N  N2  1  0.38671700  0.00000000  0.38671700  1.0

Get direct link