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HEAS Data Platform · Materials Science Database

Nb4N5

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7927 · Space group: I4/m (#87)

Basic Information

Formula
Nb4N5
MP-ID
mp-7927
Elements
2
Sites
9
Density
7.0739
g/cm³
Volume
103.68
ų
Cell a
4.3115
Å
Cell b
5.3567
Å
Cell c
5.3567
Å
α Angle
80.68
°
β Angle
66.27
°
γ Angle
66.27
°
Space Group
I4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
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
18.09 4.9037 18.2 (0,1,0)
24.31 3.6615 13.1 (1,0,0)
24.31 3.6615 39.2 (1,1,1)
25.69 3.4675 13.7 (0,1,1)
25.69 3.4675 13.7 (0,1,-1)
35.66 2.5177 74.2 (1,0,-1)
35.66 2.5177 79.2 (1,1,-1)
36.65 2.4519 2.7 (0,0,2)
36.65 2.4519 2.7 (0,2,0)
41.16 2.1930 6.3 (0,1,2)
41.16 2.1930 100.0 (0,2,1)
41.91 2.1557 46.9 (2,1,1)
45.99 1.9735 3.0 (2,2,1)
49.81 1.8308 8.7 (2,0,0)
52.07 1.7565 8.3 (1,0,-2)
52.07 1.7565 8.3 (1,-2,0)
56.87 1.6190 2.2 (2,1,3)
58.94 1.5670 9.9 (1,-1,-2)
58.94 1.5670 3.3 (1,-2,2)
59.62 1.5507 13.7 (0,1,3)
59.62 1.5507 13.7 (0,3,-1)
60.19 1.5374 62.4 (2,0,-1)
60.19 1.5374 2.0 (2,3,0)
66.43 1.4073 2.9 (3,1,1)
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Energy Properties

Formation Energy/atom
-1.12020
eV/atom
Energy/atom
-17.18465
eV/atom
Energy above Hull
0.0319
eV/atom
Uncorrected Energy
-17.1847
eV/atom
Volume/atom
11.52
ų
c/a Ratio
1.2424

Electronic Properties

Metallic
Metal
Band Gap
0
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
268.181
GPa
GVRH
161.799
GPa
Young's Modulus E
404.125
GPa
Poisson Ratio ν
0.249
Pugh Ratio K/G
1.657
Vickers Hardness Est.
18.703
GPa
Ductility
Ductile
Anisotropy
0.552
Lame λ
160.315
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.556

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.625
Family
Binary Alloy
Matrix Element
N · 0.556

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5520
Homogeneous Poisson ν
0.2490
Debye Temperature
699.6
K
Sound Velocity
5,308.8
m/s
Homogeneity
0.2490

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7927
Reference Citation

The crystal structure and related material properties of Nb4N5 were obtained from the Materials Project database (MP-ID: mp-7927, 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_Nb4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31147514
_cell_length_b   5.35665139
_cell_length_c   5.35665241
_cell_angle_alpha   80.67937556
_cell_angle_beta   66.26912165
_cell_angle_gamma   66.26911994
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4N5
_chemical_formula_sum   'Nb4 N5'
_cell_volume   103.67595399
_cell_formula_units_Z   1
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  0.60510377  0.17801938  0.61177207  1.0
  Nb  Nb1  1  0.21687684  0.38822793  0.17801938  1.0
  Nb  Nb2  1  0.78312316  0.61177207  0.82198062  1.0
  Nb  Nb3  1  0.39489623  0.82198062  0.38822793  1.0
  N  N4  1  0.50000000  0.00000000  -0.00000000  1.0
  N  N5  1  0.90740444  0.78452876  0.40066235  1.0
  N  N6  1  0.30806679  0.59933765  0.78452876  1.0
  N  N7  1  0.69193321  0.40066235  0.21547124  1.0
  N  N8  1  0.09259556  0.21547124  0.59933765  1.0
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