material

LiB6C

ID:

mp-569450

DOI:

10.17188/1275103


Tags: Dilithium dodecaboride dicarbide

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
-0.245 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
2.32 g/cm3

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

Decomposes To
Stable
Band Gap
1.392 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
Amm2 [38]
Hall
A 2 2
Point Group
mm2
Crystal System
orthorhombic

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.

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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]
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.004 57.5
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.008 172.4
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.011 254.7
BN (mp-984) <0 0 1> <0 0 1> 0.012 186.1
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.016 212.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.018 132.9
LiNbO3 (mp-3731) <1 1 0> <0 1 0> 0.019 127.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.022 319.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.027 319.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.029 132.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.030 254.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.033 26.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.062 319.1
AlN (mp-661) <1 0 1> <0 0 1> 0.071 53.2
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.071 285.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.074 372.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.076 132.9
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.082 265.2
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.083 152.8
C (mp-66) <1 1 1> <0 0 1> 0.088 372.2
KP(HO2)2 (mp-23959) <0 0 1> <0 1 1> 0.089 150.2
Te2W (mp-22693) <0 0 1> <0 1 1> 0.137 200.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.149 159.5
C (mp-48) <0 0 1> <1 1 1> 0.150 142.9
WS2 (mp-224) <1 0 0> <0 0 1> 0.153 319.1
Al (mp-134) <1 1 0> <1 0 1> 0.156 114.9
GaSe (mp-1943) <1 0 1> <1 0 0> 0.158 203.8
WS2 (mp-224) <1 0 1> <0 0 1> 0.160 319.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.162 285.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.162 285.7
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.164 114.9
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.173 331.5
Ge (mp-32) <1 1 1> <1 1 1> 0.181 285.7
GaN (mp-804) <1 1 1> <0 0 1> 0.182 186.1
SiC (mp-7631) <1 0 0> <0 0 1> 0.182 186.1
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.184 198.9
KP(HO2)2 (mp-23959) <0 1 0> <0 1 1> 0.195 150.2
LiTaO3 (mp-3666) <1 1 0> <0 1 0> 0.202 127.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.207 239.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.207 152.8
SiC (mp-11714) <1 0 0> <1 0 1> 0.210 287.3
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.216 186.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.226 53.2
CsI (mp-614603) <1 1 0> <0 0 1> 0.233 265.9
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.238 254.7
KCl (mp-23193) <1 0 0> <1 1 0> 0.240 331.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.246 132.9
CdS (mp-672) <1 1 0> <1 1 0> 0.253 198.9
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.255 152.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.261 254.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Li_sv B C
Final Energy/Atom
-6.6455 eV
Corrected Energy
-106.3274 eV
-106.3274 eV = -106.3274 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 415556

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)