Nd3Pd

Traditional Materials TRA

MP-ID: mp-976423 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Nd3Pd

MP-ID

mp-976423

Elements

Sites

Density

7.8705

g/cm³

Volume

113.75

Å³

Cell a

6.3762

Cell b

6.3762

Cell c

6.3762

α Angle

138.24

β Angle

138.24

γ Angle

60.53

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 13)

2θ	d (Å)	I	hkl
21.15	4.2012	1.2	(1,0,0)
32.25	2.7756	100.0	(1,1,0)
32.52	2.7535	24.5	(2,2,-2)
39.66	2.2724	28.4	(1,-1,1)
52.19	1.7527	25.6	(3,1,-1)
57.34	1.6068	9.6	(0,0,2)
57.85	1.5940	18.8	(3,3,-2)
67.33	1.3906	23.6	(2,0,1)
67.49	1.3878	11.7	(2,2,0)
68.10	1.3768	2.9	(4,4,-4)
81.79	1.1775	6.9	(5,3,-3)
85.45	1.1362	3.1	(2,-2,2)
85.88	1.1316	12.4	(4,2,-1)

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Energy Properties

Formation Energy/atom

-0.13187

eV/atom

Energy/atom

-5.00296

eV/atom

Energy above Hull

0.2792

eV/atom

Uncorrected Energy

-5.0030

eV/atom

Volume/atom

28.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1088

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000960

μB/Å³

Elastic Properties

K_VRH

44.412

GPa

G_VRH

-1.776

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-25.007

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-12.237

Lame λ

45.596

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nd · 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

0.535

Family

Binary Alloy

Matrix Element

Nd · 0.750

Related Tasks

Related computation task IDs (5)

aaadmfny aaadwahg aaadypty aaaetcbs aaafbint

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976423

Reference Citation

The crystal structure and related material properties of Nd3Pd were obtained from the Materials Project database (MP-ID: mp-976423, 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_Nd3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37616231
_cell_length_b   6.37616231
_cell_length_c   6.37616231
_cell_angle_alpha   138.24236570
_cell_angle_beta   138.24236570
_cell_angle_gamma   60.53200639
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Pd
_chemical_formula_sum   'Nd3 Pd1'
_cell_volume   113.75112511
_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
  Nd  Nd0  1  0.75000000  0.25000000  0.50000000  1.0
  Nd  Nd1  1  0.25000000  0.75000000  0.50000000  1.0
  Nd  Nd2  1  0.50000000  0.50000000  0.00000000  1.0
  Pd  Pd3  1  0.00000000  0.00000000  0.00000000  1.0

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