Pd3N

传统材料 TRA

MP-ID: mp-999296 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Pd3N

MP-ID

mp-999296

Elements

Sites

Density

10.0321

g/cm³

Volume

55.16

Å³

Cell a

4.2729

Cell b

4.2729

Cell c

4.2729

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
25.53	3.4888	20.1	(1,1,1)
29.57	3.0214	10.4	(1,1,0)
42.30	2.1364	100.0	(2,1,1)
50.06	1.8220	10.0	(2,2,1)
52.46	1.7444	2.9	(2,2,2)
61.37	1.5107	16.0	(2,2,0)
67.57	1.3863	4.1	(3,2,2)
69.58	1.3512	3.8	(3,2,1)
77.36	1.2335	32.0	(3,3,2)
83.04	1.1629	3.1	(3,3,1)

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Energy Properties

Formation Energy/atom

1.02249

eV/atom

Energy/atom

-18.48004

eV/atom

Energy above Hull

1.0225

eV/atom

Uncorrected Energy

-4.8563

eV/atom

Volume/atom

13.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

167.551

GPa

G_VRH

50.419

GPa

Young's Modulus E

137.468

GPa

Poisson Ratio ν

0.363

Pugh Ratio K/G

3.323

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-5.944

Lame λ

133.938

GPa

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)

aaacipjd aaaddkca aaadwjxm aaaetrbw aaafiuap

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999296

Reference Citation

The crystal structure and related material properties of Pd3N were obtained from the Materials Project database (MP-ID: mp-999296, 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_Pd3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27288647
_cell_length_b   4.27288647
_cell_length_c   4.27288647
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd3N
_chemical_formula_sum   'Pd3 N1'
_cell_volume   55.16315083
_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  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd1  1  0.75000000  0.75000000  0.75000000  1.0
  Pd  Pd2  1  0.25000000  0.25000000  0.25000000  1.0
  N  N3  1  0.00000000  0.00000000  0.00000000  1.0

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