material

Li5(NiN)3

ID:

mp-7080

DOI:

10.17188/1286538


Tags: High pressure experimental phase Lithium nickel nitride (5/3/3)

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.474 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
3.28 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BN (mp-984) <0 0 1> <0 0 1> 0.000 147.5
C (mp-48) <0 0 1> <0 0 1> 0.000 36.9
AlN (mp-661) <0 0 1> <0 0 1> 0.003 110.6
PbS (mp-21276) <1 1 0> <1 0 0> 0.007 203.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.009 331.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.009 203.9
Mg (mp-153) <1 0 1> <1 0 0> 0.013 113.3
AlN (mp-661) <1 0 0> <1 0 0> 0.013 203.9
AlN (mp-661) <1 1 0> <1 0 0> 0.013 135.9
TiO2 (mp-390) <1 1 1> <1 0 0> 0.015 271.9
C (mp-48) <1 1 1> <1 1 0> 0.020 235.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.020 184.3
Ni (mp-23) <1 1 1> <0 0 1> 0.029 147.5
SiC (mp-11714) <1 0 1> <1 0 0> 0.033 226.6
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.034 274.7
TePb (mp-19717) <1 1 0> <1 0 0> 0.034 181.2
TiO2 (mp-390) <0 0 1> <1 1 1> 0.036 215.4
SiC (mp-8062) <1 0 0> <1 0 1> 0.043 173.1
Al (mp-134) <1 1 0> <0 0 1> 0.055 184.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.055 339.8
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.055 184.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.057 36.9
NaCl (mp-22862) <1 1 0> <0 0 1> 0.060 184.3
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.063 216.4
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.064 259.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.066 110.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.070 331.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.072 147.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.073 258.1
GaN (mp-804) <0 0 1> <1 0 1> 0.074 216.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.084 294.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.086 184.3
Al (mp-134) <1 1 1> <0 0 1> 0.101 110.6
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.101 216.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.102 184.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.114 184.3
ZnO (mp-2133) <1 1 1> <1 1 1> 0.115 161.5
GaN (mp-804) <1 0 0> <1 0 0> 0.122 68.0
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.122 196.2
GaN (mp-804) <1 1 0> <1 1 0> 0.123 117.7
Ge (mp-32) <1 1 0> <0 0 1> 0.135 184.3
Cu (mp-30) <1 0 0> <1 0 0> 0.136 158.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.137 161.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.138 226.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.140 258.1
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.146 294.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.147 110.6
WS2 (mp-224) <1 0 0> <0 0 1> 0.148 184.3
BN (mp-984) <1 0 1> <1 0 1> 0.149 216.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.149 226.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
93 23 30 -0 0 -0
23 93 30 0 -0 -0
30 30 559 0 -0 -0
-0 0 0 23 -0 -0
0 -0 -0 -0 23 0
-0 -0 -0 -0 0 35
Compliance Tensor Sij (10-12Pa-1)
11.6 -2.7 -0.5 0 0 0
-2.7 11.6 -0.5 0 0 0
-0.5 -0.5 1.8 0 0 0
0 0 0 43.1 0 0
0 0 0 0 43.1 0
0 0 0 0 0 28.6
Shear Modulus GV
60 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
5.04
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
U3O8 (mp-308) 0.4263 0.000 2
Li19Mn5N9 (mp-674982) 0.4228 0.122 3
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: Li_sv N Ni_pv
Final Energy/Atom
-5.0869 eV
Corrected Energy
-55.9564 eV
-55.9564 eV = -55.9564 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 411152
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium nickel nitride (5/3/3)

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)