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NdNi3

Traditional Materials TRA

MP-ID: mp-1095561 · Space group: R-3m (#166)

Basic Information

Formula
NdNi3
MP-ID
mp-1095561
Elements
2
Sites
12
Density
9.0365
g/cm³
Volume
176.59
ų
Cell a
4.9959
Å
Cell b
4.9958
Å
Cell c
8.6613
Å
α Angle
73.26
°
β Angle
73.26
°
γ Angle
60.02
°
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
10.83 8.1684 1.4 (0,0,1)
20.84 4.2615 10.7 (1,0,0)
20.84 4.2615 10.7 (0,1,0)
20.85 4.2599 10.8 (1,1,1)
21.76 4.0842 11.7 (0,0,2)
25.19 3.5349 5.0 (1,0,-1)
25.19 3.5349 5.0 (0,1,-1)
25.21 3.5331 5.2 (1,1,2)
32.89 2.7228 10.8 (0,0,3)
32.91 2.7220 90.4 (1,0,-2)
32.91 2.7220 90.4 (0,1,-2)
32.92 2.7207 90.4 (1,1,3)
35.91 2.5005 80.6 (1,1,-2)
35.92 2.4999 81.0 (1,0,3)
35.92 2.4999 81.0 (0,1,3)
35.94 2.4985 100.0 (1,-1,0)
35.95 2.4979 99.9 (2,1,1)
35.95 2.4979 99.9 (1,2,1)
41.92 2.1552 77.3 (2,0,1)
41.92 2.1552 77.3 (0,2,1)
41.93 2.1548 76.3 (2,2,1)
42.38 2.1326 3.1 (1,0,-3)
42.38 2.1326 3.1 (0,1,-3)
42.40 2.1318 3.0 (1,1,4)
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Energy Properties

Formation Energy/atom
-0.30990
eV/atom
Energy/atom
-5.83704
eV/atom
Energy above Hull
0.0040
eV/atom
Uncorrected Energy
-16.6077
eV/atom
Volume/atom
14.72
ų
c/a Ratio
1.7337

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.6069
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.009100
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.884
Family
Ni-based Alloy
Matrix Element
Ni · 0.750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1095561
Reference Citation

The crystal structure and related material properties of NdNi3 were obtained from the Materials Project database (MP-ID: mp-1095561, 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_NdNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99584886
_cell_length_b   4.99583366
_cell_length_c   8.66134018
_cell_angle_alpha   73.26415218
_cell_angle_beta   73.26416946
_cell_angle_gamma   60.01636636
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdNi3
_chemical_formula_sum   'Nd3 Ni9'
_cell_volume   176.58679639
_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  0.13869338  0.13869338  0.58435057  1.0
  Nd  Nd1  1  0.86130662  0.86130662  0.41564943  1.0
  Nd  Nd2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.08101601  0.58024609  0.75945540  1.0
  Ni  Ni4  1  0.58017852  0.58017852  0.75945776  1.0
  Ni  Ni5  1  0.58024709  0.08101501  0.75945540  1.0
  Ni  Ni6  1  0.91898399  0.41975391  0.24054460  1.0
  Ni  Ni7  1  0.41982148  0.41982148  0.24054224  1.0
  Ni  Ni8  1  0.41975291  0.91898499  0.24054460  1.0
  Ni  Ni9  1  0.33285421  0.33285521  0.00134729  1.0
  Ni  Ni10  1  0.66714579  0.66714479  0.99865271  1.0
  Ni  Ni11  1  0.50000000  0.50000000  0.50000000  1.0
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