material

Li5NbO5

ID:

mp-770649

DOI:

10.17188/1299959


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
-2.553 eV

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

Energy Above Hull / Atom
0.009 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
3.09 g/cm3

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

Decomposes To
Li2O + Li8Nb2O9
Band Gap
2.924 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Ag (mp-124) <1 1 1> <1 0 0> 0.006 119.6
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.026 219.7
Au (mp-81) <1 1 1> <1 0 0> 0.030 119.6
TiO2 (mp-390) <1 1 0> <1 0 -1> 0.034 157.9
Mg (mp-153) <1 0 0> <0 0 1> 0.034 200.5
WSe2 (mp-1821) <1 0 1> <1 1 -1> 0.037 202.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.038 167.5
C (mp-48) <1 1 0> <0 0 1> 0.038 200.5
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.039 263.2
C (mp-48) <1 0 0> <1 0 1> 0.039 211.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.042 167.5
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.044 329.5
SiC (mp-8062) <1 0 0> <0 1 0> 0.056 329.5
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.058 263.2
C (mp-48) <1 1 1> <0 0 1> 0.059 200.5
AlN (mp-661) <1 0 0> <0 1 0> 0.064 109.8
NdGaO3 (mp-3196) <0 1 1> <1 0 -1> 0.070 157.9
AlN (mp-661) <0 0 1> <1 0 0> 0.070 167.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.073 263.2
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.078 211.7
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.079 152.5
GaN (mp-804) <0 0 1> <1 0 -1> 0.081 315.9
AlN (mp-661) <1 0 1> <1 1 0> 0.092 179.7
Te2W (mp-22693) <1 0 1> <0 0 1> 0.095 200.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.096 263.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.096 71.8
GaN (mp-804) <1 1 1> <0 1 1> 0.110 272.0
LiGaO2 (mp-5854) <1 0 1> <1 0 -1> 0.122 315.9
C (mp-48) <1 0 1> <0 1 0> 0.133 274.6
Cu (mp-30) <1 1 1> <1 1 0> 0.135 179.7
LiF (mp-1138) <1 0 0> <1 0 -1> 0.135 118.4
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 0.143 276.4
DyScO3 (mp-31120) <0 1 1> <1 0 -1> 0.152 157.9
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.153 219.7
BN (mp-984) <0 0 1> <1 0 0> 0.157 215.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.157 334.9
Ni (mp-23) <1 1 0> <1 0 0> 0.161 191.4
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.164 118.4
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.165 204.0
C (mp-66) <1 1 1> <1 1 0> 0.168 179.7
YVO4 (mp-19133) <1 0 1> <1 0 -1> 0.171 276.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.171 191.4
InAs (mp-20305) <1 1 0> <1 0 0> 0.175 215.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.178 215.3
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.180 179.7
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.182 215.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.186 263.2
ZnO (mp-2133) <1 1 0> <0 1 0> 0.192 329.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.197 311.0
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.199 329.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
152 78 35 0 -9 0
78 249 41 0 6 0
35 41 202 0 15 0
0 0 0 50 0 -1
-9 6 15 0 53 0
0 0 0 -1 0 83
Compliance Tensor Sij (10-12Pa-1)
8.2 -2.5 -1.1 0 2 0
-2.5 4.9 -0.5 0 -0.8 0
-1.1 -0.5 5.4 0 -1.6 0
0 0 0 19.8 0 0.3
2 -0.8 -1.6 0 19.6 0
0 0 0 0.3 0 12
Shear Modulus GV
67 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Li_sv Nb_pv O
Final Energy/Atom
-6.2642 eV
Corrected Energy
-72.4177 eV
-72.4177 eV = -68.9062 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • supplementary compounds from MIT matgen database

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)