Navigation

HEAS Data Platform · Materials Science Database

ZrNp3Bi2Sb3

High-Entropy Materials HEA

MP-ID: mp-3297059 · Space group: P6_3/mcm (#193)

Basic Information

Formula
ZrNp3Bi2Sb3
MP-ID
mp-3297059
Elements
4
Sites
18
Density
10.5586
g/cm³
Volume
498.69
ų
Cell a
9.4863
Å
Cell b
9.4700
Å
Cell c
6.3976
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.81
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
10.75 8.2311 9.1 (1,0,0)
10.77 8.2170 9.6 (0,1,0)
10.79 8.2004 9.1 (1,-1,0)
23.32 3.8152 21.6 (1,1,1)
23.35 3.8102 20.6 (2,-1,1)
23.37 3.8060 19.8 (1,-2,1)
27.89 3.1988 26.3 (0,0,2)
28.68 3.1121 3.7 (2,1,0)
28.71 3.1098 3.9 (1,2,0)
28.73 3.1076 4.8 (3,-1,0)
28.77 3.1026 3.0 (3,-2,0)
28.78 3.1015 4.3 (1,-3,0)
28.81 3.0989 3.2 (2,-3,0)
29.97 2.9816 1.8 (1,0,2)
29.98 2.9809 1.7 (0,1,2)
29.98 2.9801 1.3 (1,-1,2)
31.98 2.7986 25.8 (2,1,1)
32.00 2.7969 26.0 (1,2,1)
32.02 2.7953 27.8 (3,-1,1)
32.06 2.7917 25.8 (3,-2,1)
32.07 2.7909 27.2 (1,-3,1)
32.09 2.7889 27.0 (2,-3,1)
32.64 2.7437 86.6 (3,0,0)
32.69 2.7390 86.2 (0,3,0)
Get direct link

Energy Properties

Formation Energy/atom
-0.82041
eV/atom
Energy/atom
-52.59218
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-52.5922
eV/atom
Volume/atom
27.70
ų
c/a Ratio
0.6744

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
23.0719
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.046270
μB/ų

Elastic Properties

Elastic data not available

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
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
1.9354
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
7.655%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3409
smaller = more stable mixing
VEC
4.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.417
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297059
Reference Citation

The crystal structure and related material properties of ZrNp3Bi2Sb3 were obtained from the Materials Project database (MP-ID: mp-3297059, 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_ZrNp3Bi2Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.48631387
_cell_length_b   9.47003170
_cell_length_c   6.39761595
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.80959344
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNp3Bi2Sb3
_chemical_formula_sum   'Zr2 Np6 Bi4 Sb6'
_cell_volume   498.68670640
_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
  Zr  Zr0  1  0.00000000  0.00000000  0.00000000  1.0
  Zr  Zr1  1  0.00000000  0.00000000  0.50000000  1.0
  Np  Np2  1  0.38023500  0.99846410  0.75000000  1.0
  Np  Np3  1  0.37840591  0.37957459  0.25000000  1.0
  Np  Np4  1  0.00214590  0.61991340  0.25000000  1.0
  Np  Np5  1  0.99785410  0.38008660  0.75000000  1.0
  Np  Np6  1  0.62159409  0.62042541  0.75000000  1.0
  Np  Np7  1  0.61976500  0.00153590  0.25000000  1.0
  Bi  Bi8  1  0.66569594  0.33457590  0.49976371  1.0
  Bi  Bi9  1  0.33430406  0.66542410  0.99976371  1.0
  Bi  Bi10  1  0.33430406  0.66542410  0.50023629  1.0
  Bi  Bi11  1  0.66569594  0.33457590  0.00023629  1.0
  Sb  Sb12  1  0.73569891  0.00002758  0.75000000  1.0
  Sb  Sb13  1  0.73646335  0.73621880  0.25000000  1.0
  Sb  Sb14  1  0.26430109  0.99997242  0.25000000  1.0
  Sb  Sb15  1  0.26353665  0.26378120  0.75000000  1.0
  Sb  Sb16  1  0.00105321  0.73461858  0.75000000  1.0
  Sb  Sb17  1  0.99894679  0.26538142  0.25000000  1.0
Get direct link