material

Li3B7O12

ID:

mp-16828

DOI:

10.17188/1192192


Tags: Trilithium heptaborate

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
-2.831 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
2.22 g/cm3

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

Decomposes To
Stable
Band Gap
5.605 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
BN (mp-984) <0 0 1> <1 0 -1> 0.002 223.9
Te2W (mp-22693) <0 1 1> <0 1 1> 0.005 233.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.006 258.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.008 275.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.009 258.9
CdWO4 (mp-19387) <0 1 0> <0 1 -1> 0.009 291.4
BN (mp-984) <1 0 0> <0 1 -1> 0.010 291.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.011 310.6
CdS (mp-672) <0 0 1> <0 0 1> 0.013 258.9
BaTiO3 (mp-5986) <0 0 1> <1 0 -1> 0.013 223.9
GaN (mp-804) <1 1 0> <0 1 1> 0.014 233.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.015 310.6
SiC (mp-11714) <0 0 1> <1 1 0> 0.020 190.1
CdWO4 (mp-19387) <1 1 1> <0 1 1> 0.020 155.6
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.021 206.8
SiC (mp-7631) <0 0 1> <1 1 0> 0.021 190.1
Mg (mp-153) <1 1 0> <0 1 1> 0.025 233.4
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.036 164.3
Cu (mp-30) <1 0 0> <0 1 -1> 0.040 145.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.041 206.8
C (mp-48) <0 0 1> <0 1 0> 0.046 273.9
CdS (mp-672) <1 0 0> <1 0 1> 0.047 289.3
GdScO3 (mp-5690) <0 1 1> <0 1 -1> 0.049 218.5
C (mp-48) <1 1 1> <0 1 0> 0.054 273.9
ZnO (mp-2133) <1 0 1> <0 1 0> 0.055 273.9
Te2W (mp-22693) <0 0 1> <0 1 0> 0.059 109.5
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.061 219.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.062 275.8
YAlO3 (mp-3792) <0 0 1> <1 1 -1> 0.063 194.7
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.063 206.8
NaCl (mp-22862) <1 0 0> <1 0 -1> 0.064 223.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.066 258.9
ZrO2 (mp-2858) <0 0 1> <1 0 -1> 0.066 298.5
GaP (mp-2490) <1 0 0> <0 1 0> 0.068 328.6
CdWO4 (mp-19387) <1 0 1> <1 -1 -1> 0.068 87.5
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.069 273.9
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.075 285.1
C (mp-66) <1 1 1> <1 1 0> 0.077 285.1
Ni (mp-23) <1 1 0> <1 1 0> 0.078 190.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.079 310.6
GaTe (mp-542812) <1 0 0> <0 1 0> 0.079 273.9
Mg (mp-153) <1 0 0> <0 1 0> 0.085 164.3
GaSe (mp-1943) <0 0 1> <0 1 1> 0.086 311.2
C (mp-48) <1 0 1> <1 0 0> 0.088 137.9
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.088 223.9
CeO2 (mp-20194) <1 1 0> <1 1 -1> 0.091 292.0
GaN (mp-804) <0 0 1> <1 -1 0> 0.091 80.5
Au (mp-81) <1 1 0> <1 0 0> 0.091 275.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.092 137.9
AlN (mp-661) <1 0 0> <1 0 0> 0.092 206.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
105 36 27 -5 2 4
36 103 50 10 -4 18
27 50 188 18 9 11
-5 10 18 71 13 -3
2 -4 9 13 34 2
4 18 11 -3 2 20
Compliance Tensor Sij (10-12Pa-1)
11.1 -4.2 -0.7 1.9 -1.7 2.2
-4.2 14.9 -2.5 -3 4.5 -11.7
-0.7 -2.5 6.3 -1.1 -1.5 -1.3
1.9 -3 -1.1 16.4 -6.6 6.3
-1.7 4.5 -1.5 -6.6 32.9 -6.9
2.2 -11.7 -1.3 6.3 -6.9 61.8
Shear Modulus GV
44 GPa
Bulk Modulus KV
69 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
2.45
Poisson's Ratio
0.25

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
-7.5254 eV
Corrected Energy
-347.9720 eV
-347.9720 eV = -331.1170 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68475

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)