Pd3N

传统材料 TRA

MP-ID: mp-999292 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Pd3N

MP-ID

mp-999292

Elements

Sites

Density

9.8294

g/cm³

Volume

56.30

Å³

Cell a

3.8327

Cell b

3.8327

Cell c

3.8327

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
23.21	3.8327	25.7	(1,0,0)
33.05	2.7101	21.1	(1,1,0)
40.78	2.2128	100.0	(1,1,1)
47.44	1.9164	47.9	(2,0,0)
53.46	1.7140	11.1	(2,1,0)
59.04	1.5647	8.3	(2,1,1)
69.35	1.3551	29.6	(2,2,0)
74.23	1.2776	5.3	(2,2,1)
79.00	1.2120	3.6	(3,1,0)
83.69	1.1556	35.4	(3,1,1)
88.34	1.1064	10.5	(2,2,2)

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Energy Properties

Formation Energy/atom

1.10827

eV/atom

Energy/atom

-18.39426

eV/atom

Energy above Hull

1.1083

eV/atom

Uncorrected Energy

-4.7705

eV/atom

Volume/atom

14.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5339

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Pd · 0.750

Related Tasks

Related computation task IDs (5)

aaacisqz aaadwlat aaadyabp aaaettcs aaafcmwt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999292

Reference Citation

The crystal structure and related material properties of Pd3N were obtained from the Materials Project database (MP-ID: mp-999292, 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_Pd3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83269400
_cell_length_b   3.83269400
_cell_length_c   3.83269400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd3N
_chemical_formula_sum   'Pd3 N1'
_cell_volume   56.30052446
_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  0.50000000  0.50000000  1.0
  Pd  Pd1  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd2  1  0.50000000  0.00000000  0.50000000  1.0
  N  N3  1  0.00000000  0.00000000  0.00000000  1.0

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