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NdCo2

Traditional Materials TRA

MP-ID: mp-445 · Space group: Fd-3m (#227)

Basic Information

Formula
NdCo2
MP-ID
mp-445
Elements
2
Sites
6
Density
8.9206
g/cm³
Volume
97.58
ų
Cell a
5.1654
Å
Cell b
5.1660
Å
Cell c
5.1658
Å
α Angle
90.12
°
β Angle
119.93
°
γ Angle
119.93
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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
21.05 4.2197 25.4 (0,1,0)
21.05 4.2196 25.4 (0,0,1)
21.06 4.2192 25.4 (1,-1,0)
21.06 4.2191 25.4 (1,0,-1)
34.69 2.5857 100.0 (1,1,-1)
34.69 2.5856 100.0 (1,-1,1)
34.73 2.5831 99.7 (0,1,1)
34.73 2.5830 99.7 (1,-2,0)
34.73 2.5829 99.7 (1,0,-2)
34.73 2.5827 99.7 (2,-1,-1)
40.93 2.2047 81.6 (1,1,0)
40.93 2.2047 81.6 (0,2,-1)
40.93 2.2047 81.6 (1,0,1)
40.94 2.2047 81.6 (0,1,-2)
40.94 2.2046 81.5 (1,-2,1)
40.94 2.2046 81.5 (1,1,-2)
40.94 2.2045 81.5 (2,-1,0)
40.94 2.2045 81.5 (2,0,-1)
41.00 2.2014 81.2 (1,-2,-1)
41.00 2.2013 81.2 (1,-1,-2)
41.00 2.2012 81.2 (2,-2,-1)
41.00 2.2011 81.2 (2,-1,-2)
42.86 2.1098 40.3 (0,2,0)
42.86 2.1098 40.3 (0,0,2)
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Energy Properties

Formation Energy/atom
0.05843
eV/atom
Energy/atom
-18.57039
eV/atom
Energy above Hull
0.0766
eV/atom
Uncorrected Energy
-18.5704
eV/atom
Volume/atom
16.26
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.8462
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.039420
μB/ų

Elastic Properties

KVRH
-296.548
GPa
GVRH
19.668
GPa
Young's Modulus E
-
GPa
Poisson Ratio ν
-
Pugh Ratio K/G
-15.078
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-0.021
Lame λ
-309.660
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.817
Family
Co-based Alloy
Matrix Element
Co · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-445
Reference Citation

The crystal structure and related material properties of NdCo2 were obtained from the Materials Project database (MP-ID: mp-445, 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_NdCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16539010
_cell_length_b   5.16594762
_cell_length_c   5.16584223
_cell_angle_alpha   90.12128829
_cell_angle_beta   119.92758482
_cell_angle_gamma   119.92783825
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCo2
_chemical_formula_sum   'Nd2 Co4'
_cell_volume   97.58149457
_cell_formula_units_Z   2
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  0.74999932  0.87499484  0.12500402  1.0
  Nd  Nd1  1  0.25000071  0.12500516  0.87499598  1.0
  Co  Co2  1  -0.00000008  0.50000001  0.50000002  1.0
  Co  Co3  1  -0.00000008  0.49999999  -0.00000010  1.0
  Co  Co4  1  0.50000005  0.00000012  0.50000003  1.0
  Co  Co5  1  0.50000009  0.49999989  0.50000004  1.0
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