Nd3Au

Traditional Materials TRA

MP-ID: mp-976365 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Nd3Au

MP-ID

mp-976365

Elements

Sites

Density

9.0646

g/cm³

Volume

115.35

Å³

Cell a

6.1889

Cell b

6.1889

Cell c

6.1889

α Angle

135.36

β Angle

135.36

γ Angle

64.97

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
20.72	4.2863	1.9	(1,0,0)
31.92	2.8038	100.0	(1,1,0)
34.36	2.6103	20.6	(2,2,-2)
38.30	2.3503	30.6	(1,-1,1)
52.38	1.7466	24.9	(3,1,-1)
55.28	1.6619	10.6	(0,0,2)
60.01	1.5417	16.6	(3,3,-2)
65.26	1.4296	25.8	(2,0,1)
66.72	1.4019	12.1	(2,2,0)
72.41	1.3052	2.4	(4,4,-4)
81.99	1.1752	3.5	(2,-2,2)
85.01	1.1410	6.4	(5,3,-3)
86.01	1.1303	12.5	(4,2,-1)

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Energy Properties

Formation Energy/atom

-0.20743

eV/atom

Energy/atom

-4.60201

eV/atom

Energy above Hull

0.2068

eV/atom

Uncorrected Energy

-4.6020

eV/atom

Volume/atom

28.84

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0079

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

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

0.584

Family

Binary Alloy

Matrix Element

Nd · 0.750

Related Tasks

Related computation task IDs (5)

aaadclcg aaadpfcj aaadwghf aaaesmtd aaafcidu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976365

Reference Citation

The crystal structure and related material properties of Nd3Au were obtained from the Materials Project database (MP-ID: mp-976365, 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_Nd3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18892178
_cell_length_b   6.18892178
_cell_length_c   6.18892178
_cell_angle_alpha   135.36260431
_cell_angle_beta   135.36260431
_cell_angle_gamma   64.96731354
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Au
_chemical_formula_sum   'Nd3 Au1'
_cell_volume   115.35252000
_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
  Au  Au3  1  0.00000000  0.00000000  0.00000000  1.0

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