Nd
Traditional Materials TRAMP-ID: mp-974788 · Space group: R-3m (#166)
Basic Information
Formula
Nd
MP-ID
mp-974788
Elements
1
Sites
3
Density
6.7086
g/cm³
Volume
107.11
ų
Cell a
3.7285
Å
Cell b
3.7285
Å
Cell c
9.1534
Å
α Angle
78.25
°
β Angle
101.75
°
γ Angle
120.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.83 | 3.2056 | 36.2 | (1,0,0) |
| 27.83 | 3.2056 | 18.1 | (1,-1,-1) |
| 28.44 | 3.1384 | 14.8 | (1,0,-1) |
| 28.44 | 3.1384 | 7.4 | (1,-1,0) |
| 30.14 | 2.9656 | 73.5 | (0,0,3) |
| 30.76 | 2.9065 | 50.0 | (1,0,1) |
| 30.76 | 2.9065 | 100.0 | (0,1,-1) |
| 32.40 | 2.7628 | 85.7 | (1,0,-2) |
| 32.40 | 2.7628 | 42.8 | (1,-1,1) |
| 36.46 | 2.4641 | 3.7 | (1,0,2) |
| 36.46 | 2.4641 | 7.4 | (0,1,-2) |
| 38.81 | 2.3202 | 15.7 | (1,0,-3) |
| 38.81 | 2.3202 | 7.8 | (1,-1,2) |
| 44.02 | 2.0572 | 5.0 | (1,0,3) |
| 44.02 | 2.0572 | 9.9 | (0,1,-3) |
| 46.84 | 1.9398 | 5.8 | (1,0,-4) |
| 48.85 | 1.8643 | 19.3 | (1,1,0) |
| 48.85 | 1.8643 | 19.3 | (2,-1,-1) |
| 48.85 | 1.8643 | 19.3 | (1,-2,-1) |
| 52.84 | 1.7325 | 22.3 | (1,0,4) |
| 52.84 | 1.7325 | 11.1 | (1,-1,-5) |
| 56.02 | 1.6417 | 17.7 | (1,0,-5) |
| 56.02 | 1.6417 | 8.9 | (1,-1,4) |
| 57.16 | 1.6115 | 2.4 | (2,0,-1) |
Energy Properties
Formation Energy/atom
0.01086
eV/atom
Energy/atom
-29.40715
eV/atom
Energy above Hull
0.0109
eV/atom
Uncorrected Energy
-29.4071
eV/atom
Volume/atom
35.70
ų
c/a Ratio
2.4550
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0003
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.566
Family
Pure Metal
Matrix Element
Nd · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974788
Reference Citation
The crystal structure and related material properties of Nd were obtained from the Materials Project database (MP-ID: mp-974788, 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_Nd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72850236
_cell_length_b 3.72850181
_cell_length_c 9.15342319
_cell_angle_alpha 78.24852508
_cell_angle_beta 101.75147389
_cell_angle_gamma 119.99997594
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd
_chemical_formula_sum Nd3
_cell_volume 107.10960370
_cell_formula_units_Z 3
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 0.00000000 -0.00000000 0.00000000 1.0
Nd Nd1 1 0.77747813 0.22252387 0.33243038 1.0
Nd Nd2 1 0.22252287 0.77747513 0.66757062 1.0
