material

Li2B4O7

ID:

mp-4779

DOI:

10.17188/1208394


Tags: Diomignite Dilithium oxide bis(diborate) Dilithium tetraborate Lithium heptaoxotetraborate

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
-2.819 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
2.26 g/cm3

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

Decomposes To
Stable
Band Gap
5.668 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
I41cd [110]
Hall
I 4bw 2c
Point Group
4mm
Crystal System
tetragonal

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]
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.010 138.5
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.025 207.2
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.028 103.6
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.029 207.2
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.031 207.2
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.031 275.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.039 91.9
CdS (mp-672) <1 0 0> <1 1 1> 0.048 172.9
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.050 275.6
LaF3 (mp-905) <1 0 1> <1 0 0> 0.064 207.2
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.072 146.5
TiO2 (mp-390) <1 1 0> <1 0 0> 0.072 103.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.074 183.8
WS2 (mp-224) <1 0 0> <1 0 1> 0.086 138.5
TiO2 (mp-390) <1 0 0> <0 0 1> 0.094 183.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.116 275.6
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.173 103.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.219 275.6
InP (mp-20351) <1 0 0> <0 0 1> 0.234 183.8
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.252 146.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.273 103.6
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.275 207.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.288 103.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.320 103.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.321 275.6
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.329 207.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.350 91.9
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.389 103.6
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.468 138.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
124 8 25 0 0 0
8 124 25 0 0 0
25 25 40 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
9.3 0.7 -6.2 0 0 0
0.7 9.3 -6.2 0 0 0
-6.2 -6.2 32.6 0 0 0
0 0 0 19.1 0 0
0 0 0 0 19.1 0
0 0 0 0 0 18.1
Shear Modulus GV
47 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
1.88
Poisson's Ratio
0.12

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Li_sv B O
Final Energy/Atom
-7.4467 eV
Corrected Energy
-406.8951 eV
-406.8951 eV = -387.2309 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 65930
  • 163182
  • 180507
  • 419669
  • 419670
  • 419671
  • 419672
  • 419673
  • 419674
  • 419675
  • 415325
  • 415326
  • 415327
  • 415328
  • 163176
  • 163177
  • 163178
  • 163179
  • 163180
  • 163181
  • 34670
  • 300010

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)