Navigation

HEAS Data Platform · Materials Science Database

Nd(CoP)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5622 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd(CoP)2
MP-ID
mp-5622
Elements
3
Sites
5
Density
7.2947
g/cm³
Volume
73.77
ų
Cell a
3.8874
Å
Cell b
3.8874
Å
Cell c
5.6021
Å
α Angle
110.30
°
β Angle
110.30
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
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
24.65 3.6116 47.1 (1,0,0)
24.65 3.6116 47.1 (0,1,-1)
32.57 2.7488 14.4 (1,-1,0)
35.99 2.4953 32.4 (1,0,1)
35.99 2.4953 97.3 (1,0,-2)
36.83 2.4407 35.1 (0,0,2)
37.55 2.3952 100.0 (1,-1,1)
37.55 2.3952 100.0 (1,-1,-1)
46.73 1.9437 84.8 (2,0,-1)
52.44 1.7448 7.9 (1,0,2)
52.44 1.7448 23.6 (1,0,-3)
53.54 1.7116 3.1 (2,-1,0)
53.54 1.7116 21.5 (2,1,-1)
60.36 1.5334 28.1 (2,-1,1)
60.36 1.5334 28.1 (1,2,0)
60.93 1.5205 7.8 (2,0,1)
60.93 1.5205 23.4 (2,0,-3)
66.81 1.4002 22.8 (1,-1,3)
66.81 1.4002 22.8 (1,-1,-3)
68.24 1.3744 13.1 (2,-2,0)
68.24 1.3744 13.1 (2,2,-2)
71.93 1.3127 2.5 (1,0,3)
72.85 1.2984 5.9 (2,-1,2)
72.85 1.2984 17.6 (2,-1,-3)
Get direct link

Energy Properties

Formation Energy/atom
-0.96723
eV/atom
Energy/atom
-6.94042
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.7733
eV/atom
Volume/atom
14.75
ų
c/a Ratio
1.4411

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.7497
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.023720
μB/ų

Elastic Properties

KVRH
122.962
GPa
GVRH
88.035
GPa
Young's Modulus E
213.220
GPa
Poisson Ratio ν
0.211
Pugh Ratio K/G
1.397
Vickers Hardness Est.
15.572
GPa
Ductility
Ductile
Anisotropy
0.943
Lame λ
64.272
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.3616
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.237%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3839
smaller = more stable mixing
VEC
6.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.524
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.633
Family
Co-rich Multi-Component
Matrix Element
Co · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9430
Homogeneous Poisson ν
0.2110
Debye Temperature
466.0
K
Sound Velocity
3,839.8
m/s
Homogeneity
0.2110

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5622
Reference Citation

The crystal structure and related material properties of Nd(CoP)2 were obtained from the Materials Project database (MP-ID: mp-5622, 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(CoP)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88742664
_cell_length_b   3.88742623
_cell_length_c   5.60209005
_cell_angle_alpha   110.30161698
_cell_angle_beta   110.30161072
_cell_angle_gamma   90.00000445
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd(CoP)2
_chemical_formula_sum   'Nd1 Co2 P2'
_cell_volume   73.76705689
_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  0.00000000  0.00000000  -0.00000000  1.0
  Co  Co1  1  0.25000000  0.75000000  0.50000000  1.0
  Co  Co2  1  0.75000000  0.25000000  0.50000000  1.0
  P  P3  1  0.63797869  0.63797869  0.27595638  1.0
  P  P4  1  0.36202131  0.36202131  0.72404362  1.0
Get direct link