Pd2N

Traditional Materials TRA

MP-ID: mp-1019238 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Pd2N

MP-ID

mp-1019238

Elements

Sites

Density

6.7041

g/cm³

Volume

112.37

Å³

Cell a

2.6636

Cell b

2.6636

Cell c

15.8398

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

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 24)

2θ	d (Å)	I	hkl
5.58	15.8398	100.0	(0,0,1)
11.17	7.9199	4.7	(0,0,2)
22.45	3.9599	3.2	(0,0,4)
28.17	3.1680	2.3	(0,0,5)
33.65	2.6636	20.4	(1,0,0)
33.96	2.6400	10.7	(0,0,6)
34.13	2.6267	11.9	(1,0,1)
35.56	2.5246	3.5	(1,0,2)
39.84	2.2628	2.5	(0,0,7)
40.83	2.2101	1.4	(1,0,4)
44.44	2.0387	1.9	(1,0,5)
48.32	1.8834	9.2	(1,1,0)
48.55	1.8750	16.2	(1,0,6)
48.69	1.8702	2.6	(1,1,1)
53.11	1.7245	4.2	(1,0,7)
53.91	1.7008	1.1	(1,1,4)
56.87	1.6189	1.2	(1,1,5)
60.37	1.5332	7.9	(1,1,6)
64.36	1.4476	2.4	(1,1,7)
70.74	1.3318	2.8	(2,0,0)
71.47	1.3200	1.0	(0,0,12)
80.66	1.1912	3.3	(2,1,0)
80.84	1.1890	3.4	(2,0,6)
80.94	1.1878	1.7	(2,1,1)

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Energy Properties

Formation Energy/atom

0.43779

eV/atom

Energy/atom

-17.91210

eV/atom

Energy above Hull

0.4378

eV/atom

Uncorrected Energy

-5.6740

eV/atom

Volume/atom

18.73

Å³

c/a Ratio

5.9469

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1033

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.333

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Binary Alloy

Matrix Element

Pd · 0.667

Related Tasks

Related computation task IDs (5)

aaadooei aaadvyuj aaadyqst aaaepovh aaafbndy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019238

Reference Citation

The crystal structure and related material properties of Pd2N were obtained from the Materials Project database (MP-ID: mp-1019238, 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

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Raw CIF Data

# generated using pymatgen
data_Pd2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66354700
_cell_length_b   2.66354700
_cell_length_c   15.83975100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd2N
_chemical_formula_sum   'Pd4 N2'
_cell_volume   112.37483819
_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  0.58140600  1.0
  Pd  Pd1  1  0.00000000  0.00000000  0.41859400  1.0
  Pd  Pd2  1  0.00000000  0.00000000  0.25608300  1.0
  Pd  Pd3  1  0.00000000  0.00000000  0.74391700  1.0
  N  N4  1  0.50000000  0.50000000  0.96492600  1.0
  N  N5  1  0.50000000  0.50000000  0.03507400  1.0

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