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HEAS Data Platform · Materials Science Database

Nb2ZnO6

Elasticity Data ELA

MP-ID: mp-17177 · Space group: Pbcn (#60)

Basic Information

Formula
Nb2ZnO6
MP-ID
mp-17177
Elements
3
Sites
36
Density
5.5395
g/cm³
Volume
416.33
ų
Cell a
5.0557
Å
Cell b
5.7646
Å
Cell c
14.2853
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbcn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
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
24.23 3.6732 3.8 (1,1,1)
24.24 3.6712 23.7 (0,1,3)
24.93 3.5713 2.5 (0,0,4)
30.08 2.9706 100.0 (1,1,3)
31.03 2.8823 10.2 (0,2,0)
35.51 2.5279 12.9 (2,0,0)
35.86 2.5040 13.4 (1,2,0)
37.79 2.3809 6.5 (0,0,6)
40.40 2.2328 2.6 (2,0,3)
40.71 2.2162 5.3 (1,2,3)
43.46 2.0820 7.2 (2,1,3)
47.86 1.9005 7.7 (2,2,0)
49.67 1.8356 6.8 (0,2,6)
50.78 1.7980 1.8 (1,1,7)
51.27 1.7819 13.2 (0,3,3)
52.82 1.7332 16.5 (2,0,6)
53.08 1.7254 19.8 (1,2,6)
54.61 1.6806 1.8 (1,3,3)
60.44 1.5316 14.2 (3,1,3)
62.53 1.4853 5.4 (2,2,6)
63.52 1.4647 11.2 (1,1,9)
63.92 1.4564 12.3 (2,3,3)
64.00 1.4548 7.7 (3,2,0)
67.59 1.3859 6.0 (1,4,0)
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Energy Properties

Formation Energy/atom
-2.76479
eV/atom
Energy/atom
-8.44813
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.0033
eV/atom
Volume/atom
11.56
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.261
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
143.453
GPa
GVRH
58.521
GPa
Young's Modulus E
154.547
GPa
Poisson Ratio ν
0.320
Pugh Ratio K/G
2.451
Vickers Hardness Est.
4.574
GPa
Ductility
Brittle
Anisotropy
0.172
Lame λ
104.439
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1720
Homogeneous Poisson ν
0.3200
Debye Temperature
533.7
K
Sound Velocity
3,640.0
m/s
Homogeneity
0.3200

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-17177
Reference Citation

The crystal structure and related material properties of Nb2ZnO6 were obtained from the Materials Project database (MP-ID: mp-17177, 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_Nb2ZnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05574439
_cell_length_b   5.76456888
_cell_length_c   14.28526660
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ZnO6
_chemical_formula_sum   'Nb8 Zn4 O24'
_cell_volume   416.33247793
_cell_formula_units_Z   4
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  0.74817366  0.68470984  0.65947081  1.0
  Nb  Nb1  1  0.24817366  0.81529016  0.84052919  1.0
  Nb  Nb2  1  0.75182634  0.68470984  0.34052919  1.0
  Nb  Nb3  1  0.25182634  0.81529016  0.15947081  1.0
  Nb  Nb4  1  0.74817366  0.18470984  0.84052919  1.0
  Nb  Nb5  1  0.24817366  0.31529016  0.65947081  1.0
  Nb  Nb6  1  0.75182634  0.18470984  0.15947081  1.0
  Nb  Nb7  1  0.25182634  0.31529016  0.34052919  1.0
  Zn  Zn8  1  0.75000000  0.67032413  -0.00000000  1.0
  Zn  Zn9  1  0.25000000  0.82967587  0.50000000  1.0
  Zn  Zn10  1  0.25000000  0.32967587  -0.00000000  1.0
  Zn  Zn11  1  0.75000000  0.17032413  0.50000000  1.0
  O  O12  1  0.92034368  0.37802033  0.74433692  1.0
  O  O13  1  0.42034368  0.12197967  0.75566308  1.0
  O  O14  1  0.57965632  0.37802033  0.25566308  1.0
  O  O15  1  0.07965632  0.12197967  0.24433692  1.0
  O  O16  1  0.07965632  0.62197967  0.25566308  1.0
  O  O17  1  0.57965632  0.87802033  0.24433692  1.0
  O  O18  1  0.42034368  0.62197967  0.74433692  1.0
  O  O19  1  0.92034368  0.87802033  0.75566308  1.0
  O  O20  1  0.91478382  0.38562102  0.07889633  1.0
  O  O21  1  0.41478382  0.11437898  0.42110367  1.0
  O  O22  1  0.58521618  0.38562102  0.92110367  1.0
  O  O23  1  0.08521618  0.11437898  0.57889633  1.0
  O  O24  1  0.92618566  0.89483235  0.09492969  1.0
  O  O25  1  0.42618566  0.60516765  0.40507031  1.0
  O  O26  1  0.57381434  0.89483235  0.90507031  1.0
  O  O27  1  0.07381434  0.60516765  0.59492969  1.0
  O  O28  1  0.07381434  0.10516765  0.90507031  1.0
  O  O29  1  0.57381434  0.39483235  0.59492969  1.0
  O  O30  1  0.42618566  0.10516765  0.09492969  1.0
  O  O31  1  0.92618566  0.39483235  0.40507031  1.0
  O  O32  1  0.91478382  0.88562102  0.42110367  1.0
  O  O33  1  0.41478382  0.61437898  0.07889633  1.0
  O  O34  1  0.58521618  0.88562102  0.57889633  1.0
  O  O35  1  0.08521618  0.61437898  0.92110367  1.0
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