Pd3N

传统材料 TRA 弹性数据 ELA

MP-ID: mp-999294 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Pd3N

MP-ID

mp-999294

Elements

Sites

Density

8.1072

g/cm³

Volume

68.26

Å³

Cell a

4.0869

Cell b

4.0869

Cell c

4.0869

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 13)

2θ	d (Å)	I	hkl
21.75	4.0869	51.5	(1,0,0)
30.94	2.8899	24.3	(1,1,0)
38.14	2.3596	100.0	(1,1,1)
44.33	2.0434	57.0	(2,0,0)
49.90	1.8277	20.3	(2,1,0)
55.04	1.6685	9.9	(2,1,1)
64.49	1.4449	35.9	(2,2,0)
68.93	1.3623	9.1	(2,2,1)
73.24	1.2924	4.3	(3,1,0)
77.46	1.2322	37.2	(3,1,1)
81.60	1.1798	12.1	(2,2,2)
85.71	1.1335	4.0	(3,2,0)
89.79	1.0923	5.2	(3,2,1)

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Energy Properties

Formation Energy/atom

0.37050

eV/atom

Energy/atom

-19.13202

eV/atom

Energy above Hull

0.3705

eV/atom

Uncorrected Energy

-5.5083

eV/atom

Volume/atom

17.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

133.636

GPa

G_VRH

38.555

GPa

Young's Modulus E

105.517

GPa

Poisson Ratio ν

0.368

Pugh Ratio K/G

3.466

Vickers Hardness Est.

0.956

GPa

Ductility

Brittle

Anisotropy

1.335

Lame λ

107.933

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.750

Element Family

4d-TM

Solute Fraction

0.250

Interstitial Fraction

0.250

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.3350

Homogeneous Poisson ν

0.3680

Debye Temperature

284.2

Sound Velocity

2,458.0

m/s

Homogeneity

0.3680

Related Tasks

Related computation task IDs (5)

aaaciqkq aaadwkqp aaaefpar aaaetrzy aaafisrk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999294

Reference Citation

The crystal structure and related material properties of Pd3N were obtained from the Materials Project database (MP-ID: mp-999294, 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   4.08685800
_cell_length_b   4.08685800
_cell_length_c   4.08685800
_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   68.26037103
_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  0.50000000  1.0
  Pd  Pd1  1  0.00000000  0.50000000  0.00000000  1.0
  Pd  Pd2  1  0.50000000  0.00000000  0.00000000  1.0
  N  N3  1  0.00000000  0.00000000  0.00000000  1.0

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