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NpCuPO

High-Entropy Materials HEA

MP-ID: mp-1087496 · Space group: P4/nmm (#129)

Basic Information

Formula
NpCuPO
MP-ID
mp-1087496
Elements
4
Sites
8
Density
9.8060
g/cm³
Volume
117.70
ų
Cell a
3.7972
Å
Cell b
3.7972
Å
Cell c
8.1629
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.84 8.1629 14.8 (0,0,1)
21.78 4.0815 1.4 (0,0,2)
25.88 3.4429 91.7 (1,0,1)
32.20 2.7801 100.0 (1,0,2)
32.92 2.7210 28.0 (0,0,3)
33.37 2.6850 26.1 (1,1,0)
35.19 2.5506 37.2 (1,1,1)
40.20 2.2432 44.1 (1,1,2)
47.58 1.9112 14.3 (1,1,3)
47.91 1.8986 37.1 (2,0,0)
49.28 1.8492 1.7 (2,0,1)
50.79 1.7976 24.6 (1,0,4)
55.25 1.6626 24.9 (2,1,1)
56.65 1.6247 19.7 (1,1,4)
58.91 1.5679 36.5 (2,1,2)
59.36 1.5570 22.0 (2,0,3)
61.86 1.4998 10.9 (1,0,5)
67.10 1.3950 3.7 (1,1,5)
67.37 1.3900 1.2 (2,0,4)
69.03 1.3605 6.0 (0,0,6)
70.09 1.3425 11.7 (2,2,0)
72.40 1.3053 17.5 (2,1,4)
76.10 1.2508 5.0 (3,0,1)
78.88 1.2136 5.2 (1,1,6)
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Energy Properties

Formation Energy/atom
-1.70020
eV/atom
Energy/atom
-8.55280
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.0895
eV/atom
Volume/atom
14.71
ų
c/a Ratio
2.1497

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.1375
μB
Mag. Ordering
FiM
Mag. Sites
4
Magnetization/Volume
0.052150
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Np · 0.250
Element Family
Actinide
Solute Fraction
0.750
Interstitial Fraction
0.250

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3863
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.5257
J/mol·K
Ω Parameter
2.1735
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
34.808%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7634
smaller = more stable mixing
VEC
6.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.500
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1087496
Reference Citation

The crystal structure and related material properties of NpCuPO were obtained from the Materials Project database (MP-ID: mp-1087496, 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_NpCuPO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.79717855
_cell_length_b   3.79717855
_cell_length_c   8.16293116
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpCuPO
_chemical_formula_sum   'Np2 Cu2 P2 O2'
_cell_volume   117.69775304
_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
  Np  Np0  1  0.00000000  0.50000000  0.33729548  1.0
  Np  Np1  1  0.50000000  0.00000000  0.66286977  1.0
  Cu  Cu2  1  -0.00000000  0.00000000  -0.00014226  1.0
  Cu  Cu3  1  0.50000000  0.50000000  -0.00014226  1.0
  P  P4  1  0.00000000  0.50000000  0.82927311  1.0
  P  P5  1  0.50000000  0.00000000  0.17067485  1.0
  O  O6  1  -0.00000000  0.00000000  0.50008565  1.0
  O  O7  1  0.50000000  0.50000000  0.50008565  1.0
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