material

LiBO2

ID:

mp-3635

DOI:

10.17188/1207166


Tags: Lithium closo-dioxoborate Lithium catena-borate

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
Unknown
Formation Energy / Atom
-2.750 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
2.08 g/cm3

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

Decomposes To
Stable
Band Gap
5.226 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
P21/c [14]
Hall
-P 2ybc
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%)

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]
LiF (mp-1138) <1 0 0> <0 1 0> 0.001 216.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.002 294.9
Te2Mo (mp-602) <0 0 1> <1 0 -1> 0.002 219.7
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.003 325.4
Te2Mo (mp-602) <1 0 0> <1 0 -1> 0.009 219.7
Au (mp-81) <1 1 0> <1 1 1> 0.011 173.5
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.012 126.6
SiC (mp-11714) <0 0 1> <1 1 0> 0.013 140.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.013 140.0
SiC (mp-8062) <1 1 0> <1 0 1> 0.014 135.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.015 233.3
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.015 177.2
CdSe (mp-2691) <1 1 0> <1 0 1> 0.016 270.8
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.017 216.9
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.017 253.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.019 202.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.019 206.5
MoS2 (mp-1434) <0 0 1> <1 0 -1> 0.020 219.7
WS2 (mp-224) <0 0 1> <1 0 -1> 0.020 219.7
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.021 151.9
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.021 270.8
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.021 206.5
Mg (mp-153) <0 0 1> <1 0 -1> 0.021 219.7
GaSb (mp-1156) <1 1 0> <1 0 1> 0.022 270.8
LaAlO3 (mp-2920) <1 0 0> <1 0 -1> 0.024 282.4
InAs (mp-20305) <1 1 0> <1 0 1> 0.025 270.8
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.029 278.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.029 202.5
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.029 220.7
Al (mp-134) <1 1 1> <0 0 1> 0.030 227.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.033 126.6
PbSe (mp-2201) <1 1 0> <1 0 1> 0.033 270.8
WS2 (mp-224) <1 0 1> <1 1 1> 0.035 231.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.035 88.5
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.035 180.8
Ag (mp-124) <1 1 0> <1 1 1> 0.036 173.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.037 118.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.037 88.5
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.039 144.6
GaTe (mp-542812) <1 0 -1> <0 1 1> 0.039 308.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.041 202.5
Cu (mp-30) <1 1 1> <0 0 1> 0.041 202.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.042 88.5
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.042 264.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.044 118.0
MgF2 (mp-1249) <1 0 0> <1 1 -1> 0.045 191.5
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.046 151.9
Te2W (mp-22693) <1 1 1> <1 1 1> 0.047 115.6
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.047 253.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.049 140.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 24 47 0 4 0
24 255 63 0 -9 0
47 63 156 0 -27 0
0 0 0 92 0 -20
4 -9 -27 0 14 0
0 0 0 -20 0 25
Compliance Tensor Sij (10-12Pa-1)
64.2 -0.8 -32.9 0 -80.1 0
-0.8 4.4 -1.5 0 0.1 0
-32.9 -1.5 27.3 0 59.9 0
0 0 0 13 0 10.3
-80.1 0.1 59.9 0 207.4 0
0 0 0 10.3 0 48
Shear Modulus GV
48 GPa
Bulk Modulus KV
80 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
17.15
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Li_sv B O
Final Energy/Atom
-7.0140 eV
Corrected Energy
-117.8416 eV
-117.8416 eV = -112.2233 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 16568
  • 200891
  • 37060

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)