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NpN2

Traditional Materials TRA

MP-ID: mp-864918 · Space group: P4_2/mnm (#136)

Basic Information

Formula
NpN2
MP-ID
mp-864918
Elements
2
Sites
6
Density
10.5026
g/cm³
Volume
83.80
ų
Cell a
4.9073
Å
Cell b
4.9073
Å
Cell c
3.4799
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mnm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 18)
2θd (Å)Ihkl
25.67 3.4700 96.9 (1,1,0)
31.52 2.8386 100.0 (1,0,1)
36.62 2.4537 32.0 (2,0,0)
49.08 1.8563 70.4 (2,1,1)
52.60 1.7399 8.2 (0,0,2)
52.76 1.7350 14.7 (2,2,0)
59.43 1.5554 19.7 (1,1,2)
59.57 1.5518 17.7 (3,1,0)
62.77 1.4804 19.0 (3,0,1)
65.80 1.4193 12.7 (2,0,2)
74.92 1.2675 17.8 (3,2,1)
77.73 1.2286 9.5 (2,2,2)
77.86 1.2268 4.4 (4,0,0)
83.47 1.1581 14.3 (3,1,2)
83.60 1.1567 4.3 (3,3,0)
86.15 1.1289 6.7 (1,0,3)
86.40 1.1262 14.2 (4,1,1)
89.26 1.0973 6.7 (4,2,0)
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Energy Properties

Formation Energy/atom
-1.24307
eV/atom
Energy/atom
-35.00364
eV/atom
Energy above Hull
0.1243
eV/atom
Uncorrected Energy
-10.7027
eV/atom
Volume/atom
13.97
ų
c/a Ratio
0.7091

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9972
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.023830
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.540
Family
Binary Alloy
Matrix Element
N · 0.667

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-864918
Reference Citation

The crystal structure and related material properties of NpN2 were obtained from the Materials Project database (MP-ID: mp-864918, 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_NpN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.90731900
_cell_length_b   4.90731900
_cell_length_c   3.47987600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NpN2
_chemical_formula_sum   'Np2 N4'
_cell_volume   83.80160745
_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
  Np  Np0  1  0.50000000  0.50000000  0.00000000  1.0
  Np  Np1  1  0.00000000  0.00000000  0.50000000  1.0
  N  N2  1  0.81802100  0.81802100  0.00000000  1.0
  N  N3  1  0.18197900  0.18197900  0.00000000  1.0
  N  N4  1  0.68197900  0.31802100  0.50000000  1.0
  N  N5  1  0.31802100  0.68197900  0.50000000  1.0
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