material

Ni3N
ID:

mp-2033
DOI:

10.17188/1195452

Tags: Nickel nitride (3/1)

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.066 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
8.02 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P6322 [182]
Hall
P 6c 2c
Point Group
622
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 76402 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.021 165.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.023 128.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.027 238.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.028 136.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.030 238.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.031 275.0
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.051 293.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.053 165.0
C (mp-48) <0 0 1> <1 0 0> 0.053 138.3
Te2W (mp-22693) <1 0 0> <1 1 1> 0.054 194.1
Ag (mp-124) <1 1 0> <1 0 1> 0.058 242.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.061 136.9
TePb (mp-19717) <1 0 0> <1 0 1> 0.073 215.6
Ni (mp-23) <1 1 0> <1 0 0> 0.074 158.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.076 136.9
Mg (mp-153) <0 0 1> <0 0 1> 0.078 165.0
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.081 107.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.089 91.7
ZnO (mp-2133) <1 0 1> <1 0 1> 0.091 215.6
SiC (mp-11714) <1 0 1> <1 1 1> 0.093 194.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.103 138.3
YVO4 (mp-19133) <1 1 0> <1 1 1> 0.105 194.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.115 220.0
Al (mp-134) <1 1 0> <0 0 1> 0.116 91.7
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.121 296.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.128 158.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.131 239.5
TiO2 (mp-390) <1 1 0> <1 1 1> 0.132 155.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.132 146.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.133 128.3
MoS2 (mp-1434) <1 0 0> <1 1 1> 0.135 271.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.153 239.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.154 165.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.155 165.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.159 91.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.163 194.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.173 177.8
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.177 311.7
Mg (mp-153) <1 1 0> <1 1 0> 0.188 171.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.189 194.1
BN (mp-984) <0 0 1> <1 0 0> 0.189 98.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.197 128.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.202 73.3
InAs (mp-20305) <1 0 0> <1 1 0> 0.203 342.2
InAs (mp-20305) <1 1 1> <1 0 0> 0.204 197.6
KCl (mp-23193) <1 1 0> <0 0 1> 0.211 293.3
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.213 342.2
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.213 197.6
Al (mp-134) <1 0 0> <0 0 1> 0.214 128.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.216 136.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
282 151 156 0 0 0
151 282 156 0 0 0
156 156 283 0 0 0
0 0 0 89 0 0
0 0 0 0 89 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.9 -2.1 0 0 0
-1.9 5.7 -2.1 0 0 0
-2.1 -2.1 5.9 0 0 0
0 0 0 11.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 15.2
Shear Modulus GV
74 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PdPtF6 (mp-8547) 0.3967 0.000 3
ThSnI6 (mp-28815) 0.2660 0.021 3
ThPbI6 (mp-505148) 0.3375 0.033 3
NiPtF6 (mp-612185) 0.4488 0.000 3
LiAuF6 (mp-1079483) 0.4399 0.000 3
Fe3N (mp-673635) 0.0575 0.204 2
Fe3N (mp-906903) 0.0279 0.000 2
Ni3C (mp-7586) 0.1193 0.058 2
Pd3N (mp-1079760) 0.0280 0.222 2
Fe3N (mp-1804) 0.0428 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ni_pv N
Final Energy/Atom
-6.3886 eV
Corrected Energy
-51.8306 eV
Uncorrected energy = -51.1086 eV Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV Corrected energy = -51.8306 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 76402
  • 76635
  • 152813
Submitted by
User remarks:
  • Nickel nitride (3/1)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)