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NpSO

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-8137 · Space group: P4/nmm (#129)

Basic Information

Formula
NpSO
MP-ID
mp-8137
Elements
3
Sites
6
Density
9.7361
g/cm³
Volume
97.24
ų
Cell a
3.8261
Å
Cell b
3.8261
Å
Cell c
6.6424
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
13.33 6.6424 17.9 (0,0,1)
26.84 3.3212 18.8 (0,0,2)
26.89 3.3154 100.0 (1,0,1)
33.11 2.7055 49.5 (1,1,0)
35.80 2.5081 42.4 (1,0,2)
35.84 2.5056 2.1 (1,1,1)
40.75 2.2141 5.6 (0,0,3)
43.13 2.0976 31.3 (1,1,2)
47.44 1.9164 11.1 (1,0,3)
47.53 1.9131 23.2 (2,0,0)
49.59 1.8383 2.8 (2,0,1)
53.48 1.7135 15.1 (1,1,3)
55.43 1.6577 11.1 (2,0,2)
55.45 1.6570 29.4 (2,1,1)
60.81 1.5233 16.3 (1,0,4)
60.90 1.5211 18.2 (2,1,2)
64.36 1.4476 6.5 (2,0,3)
69.42 1.3539 7.2 (2,1,3)
69.49 1.3527 7.4 (2,2,0)
70.94 1.3285 3.0 (0,0,5)
75.96 1.2528 4.6 (2,2,2)
75.98 1.2525 6.0 (3,0,1)
79.16 1.2099 8.8 (3,1,0)
80.55 1.1925 7.2 (1,1,5)
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Energy Properties

Formation Energy/atom
-2.65224
eV/atom
Energy/atom
-9.99662
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.1390
eV/atom
Volume/atom
16.21
ų
c/a Ratio
1.7361

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.061700
μB/ų

Elastic Properties

KVRH
129.630
GPa
GVRH
70.286
GPa
Young's Modulus E
178.582
GPa
Poisson Ratio ν
0.270
Pugh Ratio K/G
1.844
Vickers Hardness Est.
8.760
GPa
Ductility
Brittle
Anisotropy
-3.100
Lame λ
82.773
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Np · 0.333
Element Family
Actinide
Solute Fraction
0.667
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.110%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8534
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-3.1000
Homogeneous Poisson ν
0.2700
Debye Temperature
728.6
K
Sound Velocity
2,990.2
m/s
Homogeneity
0.2700

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8137
Reference Citation

The crystal structure and related material properties of NpSO were obtained from the Materials Project database (MP-ID: mp-8137, 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_NpSO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82610894
_cell_length_b   3.82610894
_cell_length_c   6.64239483
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpSO
_chemical_formula_sum   'Np2 S2 O2'
_cell_volume   97.23874606
_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  0.25000000  0.25000000  0.80478216  1.0
  Np  Np1  1  0.75000000  0.75000000  0.19521784  1.0
  S  S2  1  0.75000000  0.75000000  0.63642209  1.0
  S  S3  1  0.25000000  0.25000000  0.36357791  1.0
  O  O4  1  0.75000000  0.25000000  -0.00000000  1.0
  O  O5  1  0.25000000  0.75000000  -0.00000000  1.0
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