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Nd

Traditional Materials TRA

MP-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
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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