NaPd3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-976971 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

NaPd3

MP-ID

mp-976971

Elements

Sites

Density

9.0366

g/cm³

Volume

62.89

Å³

Cell a

4.8914

Cell b

4.8914

Cell c

4.8914

α Angle

132.24

β Angle

132.24

γ Angle

69.84

Space Group

I4/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 19)

2θ	d (Å)	I	hkl
22.16	4.0106	6.5	(1,1,-1)
25.08	3.5508	19.0	(1,0,0)
31.96	2.8001	5.1	(0,0,1)
39.24	2.2959	100.0	(1,1,0)
40.72	2.2159	5.2	(2,1,-1)
45.22	2.0053	16.6	(2,2,-2)
45.83	1.9800	31.8	(1,-1,1)
51.47	1.7754	2.6	(2,0,0)
52.95	1.7293	4.9	(1,0,1)
56.44	1.6304	2.0	(2,2,-1)
62.46	1.4869	1.5	(3,2,-2)
62.95	1.4765	2.9	(2,1,0)
66.35	1.4089	20.4	(3,1,-1)
66.82	1.4001	10.0	(0,0,2)
71.36	1.3218	1.0	(1,1,1)
79.44	1.2064	12.1	(3,3,-2)
80.32	1.1953	23.4	(2,0,1)
80.84	1.1890	1.5	(3,2,-1)
84.38	1.1480	10.4	(2,2,0)

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Energy Properties

Formation Energy/atom

0.00025

eV/atom

Energy/atom

-18.11113

eV/atom

Energy above Hull

0.0003

eV/atom

Uncorrected Energy

-18.1111

eV/atom

Volume/atom

15.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0049

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

K_VRH

97.437

GPa

G_VRH

36.663

GPa

Young's Modulus E

97.731

GPa

Poisson Ratio ν

0.333

Pugh Ratio K/G

2.658

Vickers Hardness Est.

2.241

GPa

Ductility

Brittle

Anisotropy

0.755

Lame λ

72.995

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.641

Family

Binary Alloy

Matrix Element

Pd · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7550

Homogeneous Poisson ν

0.3330

Debye Temperature

268.4

Sound Velocity

2,259.5

m/s

Homogeneity

0.3330

Related Tasks

Related computation task IDs (5)

aaadnyya aaadtlcn aaaempiq aaaetiyj aaafjbis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976971

Reference Citation

The crystal structure and related material properties of NaPd3 were obtained from the Materials Project database (MP-ID: mp-976971, 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_NaPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89139128
_cell_length_b   4.89139128
_cell_length_c   4.89139128
_cell_angle_alpha   132.24460552
_cell_angle_beta   132.24460552
_cell_angle_gamma   69.84297235
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaPd3
_chemical_formula_sum   'Na1 Pd3'
_cell_volume   62.89094245
_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
  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.75000000  0.25000000  0.50000000  1.0
  Pd  Pd2  1  0.25000000  0.75000000  0.50000000  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.00000000  1.0

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