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Nb2Zn2SbO8

High-Entropy Materials HEA

MP-ID: mp-1046429 · Space group: P-1 (#2)

Basic Information

Formula
Nb2Zn2SbO8
MP-ID
mp-1046429
Elements
4
Sites
26
Density
5.6517
g/cm³
Volume
332.82
ų
Cell a
5.4618
Å
Cell b
5.9042
Å
Cell c
10.7437
Å
α Angle
105.83
°
β Angle
92.99
°
γ Angle
90.11
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
8.57 10.3208 1.1 (0,0,1)
17.18 5.1604 1.7 (0,0,2)
19.79 4.4851 26.0 (0,1,1)
19.83 4.4763 26.6 (0,1,-2)
25.24 3.5289 43.1 (1,-1,-1)
25.31 3.5196 45.3 (1,1,-2)
25.90 3.4403 1.1 (0,0,3)
26.18 3.4034 14.3 (1,-1,2)
26.19 3.4027 16.7 (1,1,1)
26.32 3.3865 53.1 (0,1,2)
26.37 3.3801 57.0 (0,1,-3)
30.28 2.9521 25.6 (0,2,-1)
30.42 2.9381 60.5 (1,-1,-2)
30.50 2.9311 61.6 (1,1,-3)
31.74 2.8194 88.7 (1,1,2)
31.75 2.8184 82.2 (1,-1,3)
32.85 2.7268 100.0 (2,0,0)
33.53 2.6727 4.0 (2,0,-1)
33.96 2.6402 5.5 (0,1,3)
34.01 2.6360 5.0 (0,1,-4)
34.48 2.6014 1.1 (2,0,1)
34.52 2.5982 66.1 (1,-2,1)
34.58 2.5941 63.0 (1,2,-1)
34.77 2.5802 22.9 (0,0,4)
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Energy Properties

Formation Energy/atom
-2.29257
eV/atom
Energy/atom
-7.40294
eV/atom
Energy above Hull
0.1272
eV/atom
Uncorrected Energy
-6.9802
eV/atom
Volume/atom
12.80
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
1.9985
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.006000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.615
Element Family
Metalloid-Nonmetal
Solute Fraction
0.385
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0720
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9127
J/mol·K
Ω Parameter
27.5106
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.406%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8483
smaller = more stable mixing
VEC
5.462
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.205
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7733
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1046429
Reference Citation

The crystal structure and related material properties of Nb2Zn2SbO8 were obtained from the Materials Project database (MP-ID: mp-1046429, 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_Nb2Zn2SbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46180500
_cell_length_b   5.90423839
_cell_length_c   10.74367905
_cell_angle_alpha   105.82899756
_cell_angle_beta   92.98815680
_cell_angle_gamma   90.11254913
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Zn2SbO8
_chemical_formula_sum   'Nb4 Zn4 Sb2 O16'
_cell_volume   332.82182668
_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
  Nb  Nb0  1  0.27393300  0.03484700  0.75558600  1.0
  Nb  Nb1  1  0.22670900  0.28034700  0.24469500  1.0
  Nb  Nb2  1  0.72606700  0.96515300  0.24441400  1.0
  Nb  Nb3  1  0.77329100  0.71965300  0.75530500  1.0
  Zn  Zn4  1  0.22598400  0.87905400  0.44060100  1.0
  Zn  Zn5  1  0.27487000  0.44033300  0.56109200  1.0
  Zn  Zn6  1  0.77401600  0.12094600  0.55939900  1.0
  Zn  Zn7  1  0.72513000  0.55966700  0.43890800  1.0
  Sb  Sb8  1  0.25770600  0.67009500  0.00138300  1.0
  Sb  Sb9  1  0.74229400  0.32990500  0.99861700  1.0
  O  O10  1  0.97145700  0.01509800  0.84798600  1.0
  O  O11  1  0.52917900  0.16916300  0.15370400  1.0
  O  O12  1  0.02854300  0.98490200  0.15201400  1.0
  O  O13  1  0.47082100  0.83083700  0.84629600  1.0
  O  O14  1  0.39236200  0.33688300  0.88448600  1.0
  O  O15  1  0.11251000  0.45399800  0.11933900  1.0
  O  O16  1  0.60763800  0.66311700  0.11551400  1.0
  O  O17  1  0.88749000  0.54600200  0.88066100  1.0
  O  O18  1  0.57904800  0.93150900  0.64597500  1.0
  O  O19  1  0.92132300  0.28578300  0.35531400  1.0
  O  O20  1  0.64481000  0.44416900  0.60269700  1.0
  O  O21  1  0.85560300  0.84072400  0.39789100  1.0
  O  O22  1  0.35519000  0.55583100  0.39730300  1.0
  O  O23  1  0.14439700  0.15927600  0.60210900  1.0
  O  O24  1  0.07867700  0.71421700  0.64468600  1.0
  O  O25  1  0.42095200  0.06849100  0.35402500  1.0
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