Na6WN4
Elasticity Data ELAMP-ID: mp-1029656 · Space group: P4_2/nmc (#137)
Basic Information
Formula
Na6WN4
MP-ID
mp-1029656
Elements
3
Sites
22
Density
3.8039
g/cm³
Volume
329.85
ų
Cell a
7.5286
Å
Cell b
7.5286
Å
Cell c
5.8196
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/nmc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.65 | 5.3235 | 55.1 | (1,1,0) |
| 19.28 | 4.6043 | 100.0 | (1,0,1) |
| 23.64 | 3.7643 | 23.4 | (2,0,0) |
| 28.23 | 3.1607 | 3.4 | (2,0,1) |
| 30.68 | 2.9143 | 84.2 | (2,1,1) |
| 30.73 | 2.9098 | 15.6 | (0,0,2) |
| 33.67 | 2.6618 | 27.4 | (2,2,0) |
| 35.15 | 2.5533 | 27.6 | (1,1,2) |
| 37.79 | 2.3808 | 6.6 | (3,1,0) |
| 39.09 | 2.3044 | 38.4 | (3,0,1) |
| 39.13 | 2.3022 | 4.6 | (2,0,2) |
| 41.00 | 2.2015 | 5.1 | (2,1,2) |
| 46.19 | 1.9654 | 8.0 | (3,2,1) |
| 46.22 | 1.9640 | 26.1 | (2,2,2) |
| 48.36 | 1.8821 | 15.1 | (4,0,0) |
| 48.46 | 1.8785 | 5.1 | (1,0,3) |
| 49.47 | 1.8426 | 18.2 | (3,1,2) |
| 51.50 | 1.7745 | 3.3 | (3,3,0) |
| 52.53 | 1.7422 | 15.8 | (4,1,1) |
| 54.06 | 1.6965 | 1.2 | (3,2,2) |
| 54.51 | 1.6834 | 7.8 | (4,2,0) |
| 54.60 | 1.6808 | 21.0 | (2,1,3) |
| 58.39 | 1.5804 | 6.9 | (4,0,2) |
| 60.30 | 1.5348 | 9.5 | (3,0,3) |
Energy Properties
Formation Energy/atom
-0.40350
eV/atom
Energy/atom
-5.34547
eV/atom
Energy above Hull
0.0252
eV/atom
Uncorrected Energy
-5.2142
eV/atom
Volume/atom
14.99
ų
c/a Ratio
0.7730
Electronic Properties
Metallic
Non-metal
Band Gap
1.247
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
53.691
GPa
GVRH
38.074
GPa
Young's Modulus E
92.384
GPa
Poisson Ratio ν
0.213
Pugh Ratio K/G
1.410
Vickers Hardness Est.
8.247
GPa
Ductility
Ductile
Anisotropy
0.056
Lame λ
28.308
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Na · 0.545
Element Family
Alkali-AlkEarth
Solute Fraction
0.455
Interstitial Fraction
0.364
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0560
Homogeneous Poisson ν
0.2130
Debye Temperature
422.2
K
Sound Velocity
3,497.7
m/s
Homogeneity
0.2130
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1029656
Reference Citation
The crystal structure and related material properties of Na6WN4 were obtained from the Materials Project database (MP-ID: mp-1029656, 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
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Raw CIF Data
# generated using pymatgen
data_Na6WN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52857700
_cell_length_b 7.52857700
_cell_length_c 5.81955800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na6WN4
_chemical_formula_sum 'Na12 W2 N8'
_cell_volume 329.84947265
_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
Na Na0 1 0.50000000 0.00000000 0.63746300 1.0
Na Na1 1 0.00000000 0.50000000 0.86253700 1.0
Na Na2 1 0.00000000 0.50000000 0.36253700 1.0
Na Na3 1 0.50000000 0.00000000 0.13746300 1.0
Na Na4 1 0.20594300 0.20594300 0.50000000 1.0
Na Na5 1 0.79405700 0.79405700 0.50000000 1.0
Na Na6 1 0.70594300 0.70594300 0.00000000 1.0
Na Na7 1 0.29405700 0.29405700 0.00000000 1.0
Na Na8 1 0.20594300 0.79405700 0.50000000 1.0
Na Na9 1 0.79405700 0.20594300 0.50000000 1.0
Na Na10 1 0.70594300 0.29405700 0.00000000 1.0
Na Na11 1 0.29405700 0.70594300 0.00000000 1.0
W W12 1 0.50000000 0.50000000 0.50000000 1.0
W W13 1 0.00000000 0.00000000 0.00000000 1.0
N N14 1 0.50000000 0.28467000 0.32403700 1.0
N N15 1 0.50000000 0.71533000 0.32403700 1.0
N N16 1 0.00000000 0.78467000 0.17596300 1.0
N N17 1 0.00000000 0.21533000 0.17596300 1.0
N N18 1 0.28467000 0.50000000 0.67596300 1.0
N N19 1 0.71533000 0.50000000 0.67596300 1.0
N N20 1 0.78467000 0.00000000 0.82403700 1.0
N N21 1 0.21533000 0.00000000 0.82403700 1.0
