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NbNO

Elasticity Data ELA

MP-ID: mp-7596 · Space group: P2_1/c (#14)

Basic Information

Formula
NbNO
MP-ID
mp-7596
Elements
3
Sites
12
Density
6.1795
g/cm³
Volume
132.11
ų
Cell a
5.0254
Å
Cell b
5.0841
Å
Cell c
5.2446
Å
α Angle
90.00
°
β Angle
99.62
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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
17.90 4.9548 12.1 (1,0,0)
24.56 3.6253 9.9 (0,1,1)
25.10 3.5484 15.8 (1,1,0)
28.76 3.1041 100.0 (1,1,-1)
32.26 2.7750 73.7 (1,1,1)
34.70 2.5855 27.8 (0,0,2)
35.31 2.5421 12.4 (0,2,0)
36.26 2.4774 13.5 (2,0,0)
36.41 2.4674 4.2 (1,0,-2)
39.50 2.2813 10.5 (0,2,1)
39.86 2.2618 1.8 (1,2,0)
41.68 2.1671 19.4 (2,1,-1)
42.38 2.1328 6.3 (1,2,-1)
45.83 1.9799 9.1 (1,1,2)
46.33 1.9598 5.7 (2,0,-2)
46.77 1.9422 5.0 (2,1,1)
49.87 1.8286 3.2 (2,1,-2)
50.34 1.8127 19.1 (0,2,2)
51.51 1.7742 18.5 (2,2,0)
51.62 1.7705 11.2 (1,2,-2)
52.49 1.7434 6.6 (2,2,-1)
55.49 1.6559 12.1 (2,0,2)
55.65 1.6516 5.0 (3,0,0)
56.36 1.6324 6.3 (0,1,3)
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Energy Properties

Formation Energy/atom
-1.85563
eV/atom
Energy/atom
-9.65148
eV/atom
Energy above Hull
0.0952
eV/atom
Uncorrected Energy
-15.1403
eV/atom
Volume/atom
11.01
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.548
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
236.601
GPa
GVRH
110.040
GPa
Young's Modulus E
285.811
GPa
Poisson Ratio ν
0.299
Pugh Ratio K/G
2.150
Vickers Hardness Est.
9.775
GPa
Ductility
Brittle
Anisotropy
0.548
Lame λ
163.241
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5480
Homogeneous Poisson ν
0.2990
Debye Temperature
660.5
K
Sound Velocity
4,712.7
m/s
Homogeneity
0.2990

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7596
Reference Citation

The crystal structure and related material properties of NbNO were obtained from the Materials Project database (MP-ID: mp-7596, 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_NbNO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02537217
_cell_length_b   5.08412688
_cell_length_c   5.24459321
_cell_angle_alpha   90.00000000
_cell_angle_beta   99.61597434
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNO
_chemical_formula_sum   'Nb4 N4 O4'
_cell_volume   132.11468428
_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  0.29262396  0.45248483  0.71957235  1.0
  Nb  Nb1  1  0.70737604  0.95248483  0.78042765  1.0
  Nb  Nb2  1  0.70737604  0.54751517  0.28042765  1.0
  Nb  Nb3  1  0.29262396  0.04751517  0.21957235  1.0
  N  N4  1  0.44440308  0.74517444  0.97551205  1.0
  N  N5  1  0.55559692  0.24517444  0.52448795  1.0
  N  N6  1  0.55559692  0.25482556  0.02448795  1.0
  N  N7  1  0.44440308  0.75482556  0.47551205  1.0
  O  O8  1  0.06147820  0.32314618  0.34952919  1.0
  O  O9  1  0.93852180  0.82314618  0.15047081  1.0
  O  O10  1  0.93852180  0.67685382  0.65047081  1.0
  O  O11  1  0.06147820  0.17685382  0.84952919  1.0
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