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Nb2O5

Elasticity Data ELA

MP-ID: mp-776896 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
Nb2O5
MP-ID
mp-776896
Elements
2
Sites
28
Density
3.4632
g/cm³
Volume
509.80
ų
Cell a
9.9354
Å
Cell b
9.6463
Å
Cell c
5.3194
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_12_12_1
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic 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
12.79 6.9209 100.0 (1,1,0)
17.86 4.9677 13.8 (2,0,0)
18.40 4.8231 10.8 (0,2,0)
18.92 4.6895 4.5 (1,0,1)
19.05 4.6581 3.0 (0,1,1)
20.11 4.4165 1.7 (2,1,0)
20.47 4.3389 2.1 (1,2,0)
21.06 4.2176 44.9 (1,1,1)
24.52 3.6307 24.0 (2,0,1)
24.92 3.5731 28.1 (0,2,1)
25.74 3.4605 20.0 (2,2,0)
26.23 3.3979 38.6 (2,1,1)
26.51 3.3622 43.9 (1,2,1)
28.50 3.1323 1.2 (3,1,0)
30.83 2.9007 1.5 (2,2,1)
31.83 2.8114 18.6 (3,0,1)
32.54 2.7518 11.3 (0,3,1)
32.80 2.7301 12.2 (3,2,0)
33.19 2.6993 13.8 (2,3,0)
33.19 2.6991 4.7 (3,1,1)
33.80 2.6519 2.1 (1,3,1)
36.18 2.4827 18.2 (1,1,2)
37.39 2.4054 4.1 (4,1,0)
38.41 2.3435 5.1 (1,4,0)
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Energy Properties

Formation Energy/atom
-2.97498
eV/atom
Energy/atom
-9.39533
eV/atom
Energy above Hull
0.0592
eV/atom
Uncorrected Energy
-13.9715
eV/atom
Volume/atom
18.21
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.447
eV
Direct Gap
Yes
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
55.283
GPa
GVRH
25.761
GPa
Young's Modulus E
66.893
GPa
Poisson Ratio ν
0.298
Pugh Ratio K/G
2.146
Vickers Hardness Est.
2.476
GPa
Ductility
Brittle
Anisotropy
3.146
Lame λ
38.109
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.1460
Homogeneous Poisson ν
0.2980
Debye Temperature
388.3
K
Sound Velocity
3,045.8
m/s
Homogeneity
0.2980

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-776896
Reference Citation

The crystal structure and related material properties of Nb2O5 were obtained from the Materials Project database (MP-ID: mp-776896, 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_Nb2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.93537735
_cell_length_b   9.64628495
_cell_length_c   5.31936257
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2O5
_chemical_formula_sum   'Nb8 O20'
_cell_volume   509.80494798
_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  0.03283971  0.71908460  0.86124542  1.0
  Nb  Nb1  1  0.15096969  0.40572306  0.13815952  1.0
  Nb  Nb2  1  0.34903031  0.59427694  0.63815952  1.0
  Nb  Nb3  1  0.46716029  0.28091540  0.36124542  1.0
  Nb  Nb4  1  0.53283971  0.78091540  0.13875458  1.0
  Nb  Nb5  1  0.65096969  0.09427694  0.86184048  1.0
  Nb  Nb6  1  0.84903031  0.90572306  0.36184048  1.0
  Nb  Nb7  1  0.96716029  0.21908460  0.63875458  1.0
  O  O8  1  0.01810829  0.53544090  0.97326141  1.0
  O  O9  1  0.98944012  0.84359705  0.11869473  1.0
  O  O10  1  0.07936782  0.24864063  0.90898361  1.0
  O  O11  1  0.22094303  0.54257388  0.35941303  1.0
  O  O12  1  0.21401285  0.73316262  0.76688536  1.0
  O  O13  1  0.28598715  0.26683738  0.26688536  1.0
  O  O14  1  0.27905697  0.45742612  0.85941303  1.0
  O  O15  1  0.42063218  0.75135937  0.40898361  1.0
  O  O16  1  0.51055988  0.15640295  0.61869473  1.0
  O  O17  1  0.48189171  0.46455910  0.47326141  1.0
  O  O18  1  0.51810829  0.96455910  0.02673859  1.0
  O  O19  1  0.48944012  0.65640295  0.88130527  1.0
  O  O20  1  0.57936782  0.25135937  0.09101639  1.0
  O  O21  1  0.72094303  0.95742612  0.64058697  1.0
  O  O22  1  0.71401285  0.76683738  0.23311464  1.0
  O  O23  1  0.78598715  0.23316262  0.73311464  1.0
  O  O24  1  0.77905697  0.04257388  0.14058697  1.0
  O  O25  1  0.92063218  0.74864063  0.59101639  1.0
  O  O26  1  0.01055988  0.34359705  0.38130527  1.0
  O  O27  1  0.98189171  0.03544090  0.52673859  1.0
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