material

Li3BO3

ID:

mp-27275

DOI:

10.17188/1201477


Tags: Lithium borate - alpha

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
-2.566 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
2.09 g/cm3

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

Decomposes To
Stable
Band Gap
5.147 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]
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.002 287.6
C (mp-66) <1 1 1> <0 1 1> 0.002 287.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.003 61.4
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.004 153.6
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.006 272.9
GaP (mp-2490) <1 0 0> <0 1 0> 0.006 272.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.006 153.6
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.011 272.9
BN (mp-984) <1 1 1> <0 0 1> 0.013 337.8
ZnO (mp-2133) <1 0 0> <0 0 1> 0.013 122.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.013 92.1
BN (mp-984) <0 0 1> <0 0 1> 0.014 245.7
Al (mp-134) <1 1 0> <0 0 1> 0.016 92.1
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.017 267.1
NaCl (mp-22862) <1 1 0> <0 0 1> 0.017 92.1
SiC (mp-8062) <1 1 0> <0 0 1> 0.018 245.7
SiC (mp-7631) <1 1 0> <0 0 1> 0.019 245.7
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.019 109.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.021 61.4
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.023 279.4
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.024 337.8
AlN (mp-661) <0 0 1> <0 0 1> 0.025 153.6
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.025 247.3
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.026 218.3
AlN (mp-661) <1 1 0> <0 0 1> 0.028 245.7
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.030 272.9
GaTe (mp-542812) <0 0 1> <0 1 0> 0.032 300.2
CdS (mp-672) <1 1 0> <0 1 1> 0.033 246.5
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.033 218.3
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.035 123.3
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.036 123.3
TePb (mp-19717) <1 0 0> <0 1 0> 0.037 218.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.038 215.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.039 215.0
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.039 267.1
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.041 191.0
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.042 300.2
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.043 287.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.043 233.3
Si (mp-149) <1 0 0> <0 1 0> 0.043 272.9
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.046 272.9
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 0.046 122.9
C (mp-48) <1 0 0> <1 0 1> 0.046 267.1
CdS (mp-672) <1 0 1> <0 1 0> 0.048 163.8
CdTe (mp-406) <1 1 0> <0 0 1> 0.058 61.4
BN (mp-984) <1 0 0> <0 1 0> 0.059 327.5
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.061 300.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.061 92.1
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.063 218.3
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.063 300.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 46 38 -0 -21 0
46 145 49 0 0 0
38 49 93 0 -3 0
-0 0 0 27 0 6
-21 0 -3 0 40 -0
0 0 0 6 -0 61
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.5 -1.8 0 3.5 0
-1.5 8.7 -4 0 -1.1 0
-1.8 -4 13.5 0 0 0
0 0 0 38.6 0 -4
3.5 -1.1 0 0 27.2 0
0 0 0 -4 0 16.7
Shear Modulus GV
45 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Li_sv B O
Final Energy/Atom
-6.1526 eV
Corrected Energy
-180.7001 eV
-180.7001 eV = -172.2726 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9105

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)