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W2N3

Traditional Materials TRA

MP-ID: mp-1079251 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula
W2N3
MP-ID
mp-1079251
Elements
2
Sites
10
Density
11.6412
g/cm³
Volume
116.88
ų
Cell a
2.9194
Å
Cell b
2.9194
Å
Cell c
15.8354
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.18 7.9177 95.5 (0,0,0,2)
22.46 3.9589 61.8 (0,0,0,4)
33.97 2.6392 30.4 (0,0,0,6)
35.51 2.5283 12.4 (1,-1,0,0)
35.51 2.5283 24.7 (1,0,-1,0)
35.97 2.4967 100.0 (1,0,-1,1)
37.34 2.4085 8.2 (1,0,-1,2)
39.52 2.2802 2.7 (1,0,-1,3)
42.42 2.1308 17.8 (1,0,-1,4)
45.93 1.9759 94.4 (1,0,-1,5)
49.95 1.8257 5.5 (1,-1,0,6)
49.95 1.8257 10.9 (1,0,-1,6)
54.42 1.6859 23.1 (1,0,-1,7)
58.27 1.5835 7.7 (0,0,0,10)
63.76 1.4597 26.1 (2,-1,-1,0)
64.53 1.4442 9.4 (1,0,-1,9)
64.96 1.4355 6.6 (2,-1,-1,2)
68.51 1.3696 11.6 (2,-1,-1,4)
68.51 1.3696 5.8 (1,1,-2,4)
70.12 1.3420 2.2 (1,-1,0,10)
70.12 1.3420 4.5 (1,0,-1,10)
71.49 1.3196 3.7 (0,0,0,12)
74.25 1.2774 21.3 (2,-1,-1,6)
75.16 1.2641 1.3 (2,-2,0,0)
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Energy Properties

Formation Energy/atom
-0.21713
eV/atom
Energy/atom
-26.24150
eV/atom
Energy above Hull
0.3402
eV/atom
Uncorrected Energy
-10.2755
eV/atom
Volume/atom
11.69
ų
c/a Ratio
5.4242

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0026
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.600

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.467
Family
Binary Alloy
Matrix Element
N · 0.600

Related Tasks

Related computation task IDs (5)
aaadhpmc aaadmwal aaadsxqj aaaeuqaq aaafcpkc

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1079251
Reference Citation

The crystal structure and related material properties of W2N3 were obtained from the Materials Project database (MP-ID: mp-1079251, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_W2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91939815
_cell_length_b   2.91939815
_cell_length_c   15.83540100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000330
_symmetry_Int_Tables_number   1
_chemical_formula_structural   W2N3
_chemical_formula_sum   'W4 N6'
_cell_volume   116.88165123
_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
  W  W0  1  0.33333300  0.66666700  0.65716300  1.0
  W  W1  1  0.66666700  0.33333300  0.34283700  1.0
  W  W2  1  0.66666700  0.33333300  0.15716300  1.0
  W  W3  1  0.33333300  0.66666700  0.84283700  1.0
  N  N4  1  0.33333300  0.66666700  0.41352500  1.0
  N  N5  1  0.66666700  0.33333300  0.58647500  1.0
  N  N6  1  0.66666700  0.33333300  0.91352500  1.0
  N  N7  1  0.33333300  0.66666700  0.08647500  1.0
  N  N8  1  0.33333300  0.66666700  0.25000000  1.0
  N  N9  1  0.66666700  0.33333300  0.75000000  1.0
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