material

LiNbN2

ID:

mp-1029903


Tags: CNGMD Nitrides

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
NM
Formation Energy / Atom
-1.087 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
4.36 g/cm3

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

Decomposes To
Stable
Band Gap
1.206 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

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]
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.014 55.6
GaN (mp-804) <0 0 1> <0 1 0> 0.019 63.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.019 131.3
C (mp-48) <0 0 1> <0 1 0> 0.024 31.6
Al (mp-134) <1 0 0> <1 1 0> 0.025 278.1
MoS2 (mp-1434) <1 0 0> <0 1 1> 0.032 205.2
Ni (mp-23) <1 0 0> <1 1 0> 0.032 111.2
Mg (mp-153) <1 0 0> <1 1 0> 0.040 166.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.041 183.8
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.048 278.1
BN (mp-984) <1 0 1> <1 0 0> 0.048 320.6
Mg (mp-153) <0 0 1> <0 1 0> 0.053 284.0
PbS (mp-21276) <1 1 1> <0 1 0> 0.053 63.1
C (mp-48) <1 0 1> <1 0 0> 0.061 320.6
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.064 205.2
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.067 307.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.069 137.4
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.072 55.6
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.074 111.2
InSb (mp-20012) <1 0 0> <1 1 0> 0.091 222.5
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.092 157.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.095 131.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.104 131.3
AlN (mp-661) <1 1 1> <0 1 1> 0.106 287.3
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.106 278.1
CdTe (mp-406) <1 0 0> <1 1 0> 0.107 222.5
AlN (mp-661) <1 1 0> <0 1 0> 0.120 189.3
CdS (mp-672) <1 1 0> <0 1 0> 0.121 252.4
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.121 274.8
LaF3 (mp-905) <1 1 0> <1 0 0> 0.123 91.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.124 131.3
CdS (mp-672) <1 0 1> <0 0 1> 0.127 131.3
Te2W (mp-22693) <0 1 0> <0 1 1> 0.128 164.2
C (mp-48) <1 1 0> <0 0 1> 0.131 131.3
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.132 94.7
TiO2 (mp-390) <1 1 1> <1 0 0> 0.137 320.6
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.148 278.1
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.155 166.9
Ni (mp-23) <1 1 1> <0 1 0> 0.157 63.1
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.159 274.8
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.160 315.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.160 320.6
GaN (mp-804) <1 0 0> <1 1 0> 0.163 166.9
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.166 55.6
TiO2 (mp-390) <1 0 0> <0 1 0> 0.166 220.9
CdWO4 (mp-19387) <1 1 1> <0 1 1> 0.168 205.2
Mg (mp-153) <1 1 0> <1 0 1> 0.169 316.8
AlN (mp-661) <1 0 1> <1 1 1> 0.169 123.0
Ni (mp-23) <1 1 0> <0 0 1> 0.177 52.5
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.189 183.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
147 78 75 0 0 0
78 124 89 0 0 0
75 89 324 0 0 0
0 0 0 97 0 0
0 0 0 0 79 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
10.4 -6 -0.7 0 0 0
-6 13.5 -2.3 0 0 0
-0.7 -2.3 3.9 0 0 0
0 0 0 10.3 0 0
0 0 0 0 12.6 0
0 0 0 0 0 26.9
Shear Modulus GV
66 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
1.71
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.95 0.00 0.00
0.00 8.77 0.00
0.00 0.00 10.69
Dielectric Tensor εij (total)
18.69 0.00 0.00
0.00 20.60 0.00
0.00 0.00 98.76
Polycrystalline dielectric constant εpoly
(electronic contribution)
9.47
Polycrystalline dielectric constant εpoly
(total)
46.02
Refractive Index n
3.08
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li4CrO5 (mp-770688) 0.3880 0.021 3
LiHf2N3 (mp-1029331) 0.3750 0.000 3
LiZr2N3 (mp-1029297) 0.2973 0.000 3
LiV2N3 (mp-1029338) 0.2476 0.000 3
Li3Al2FeO6 (mp-772435) 0.2904 0.191 4
Li3Al(FeO3)2 (mp-770750) 0.2905 0.448 4
Li3Al2FeO6 (mp-770589) 0.2837 0.292 4
Li2MnAlO4 (mp-770551) 0.2964 0.222 4
Li3Al2VO6 (mp-769738) 0.2945 0.067 4
LaS (mp-557579) 0.7128 0.280 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: Li_sv Nb_pv N
Final Energy/Atom
-8.0654 eV
Corrected Energy
-129.0457 eV
-129.0457 eV = -129.0457 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • CNGMD Nitrides

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)