material

LiBC
ID:

mp-9244
DOI:

10.17188/1313087

Tags: Lithium borocarbide Lithium boride carbide (1/1/1) Lithium boro carbide (1/1/1)

Material Details

Final Magnetic Moment
0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.376 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
2.15 g/cm3

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

Decomposes To
Stable
Band Gap
1.127 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 78731 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
Ni (mp-23) <1 1 1> <0 0 1> 0.001 85.2
CdS (mp-672) <0 0 1> <0 0 1> 0.006 45.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.015 163.8
Al (mp-134) <1 1 1> <0 0 1> 0.019 85.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.019 45.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.020 124.5
Ni (mp-23) <1 1 0> <1 0 0> 0.022 174.7
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.022 163.9
Mg (mp-153) <0 0 1> <0 0 1> 0.022 26.2
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.023 201.7
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.026 204.8
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.031 213.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.039 194.1
CdTe (mp-406) <1 1 0> <1 0 0> 0.043 310.5
InSb (mp-20012) <1 1 0> <1 0 0> 0.044 310.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.049 232.9
C (mp-48) <1 1 0> <1 0 1> 0.052 266.3
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.053 196.5
WS2 (mp-224) <1 1 0> <1 0 0> 0.053 77.6
WS2 (mp-224) <1 0 0> <1 1 0> 0.053 134.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.054 203.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.055 155.2
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.057 116.4
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.058 143.4
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.058 81.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.060 45.9
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.060 163.9
AlN (mp-661) <1 1 1> <1 0 1> 0.060 225.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.063 124.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.065 85.2
TiO2 (mp-390) <0 0 1> <1 0 1> 0.070 102.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.077 26.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.078 26.2
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.079 116.4
C (mp-66) <1 0 0> <1 1 0> 0.083 100.8
Te2W (mp-22693) <1 1 1> <0 0 1> 0.084 229.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.084 163.8
KCl (mp-23193) <1 0 0> <1 1 0> 0.085 201.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.085 85.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.089 203.1
CdS (mp-672) <1 1 0> <1 0 0> 0.091 252.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.094 203.1
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.097 307.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.102 174.7
WS2 (mp-224) <1 1 1> <1 0 0> 0.110 77.6
Ag (mp-124) <1 0 0> <0 0 1> 0.110 137.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.112 213.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.112 131.0
GaN (mp-804) <1 0 0> <1 0 0> 0.116 135.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.119 143.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
640 87 -4 0 0 0
87 640 -4 0 0 0
-4 -4 194 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 276
Compliance Tensor Sij (10-12Pa-1)
1.6 -0.2 0 0 0 0
-0.2 1.6 0 0 0 0
0 0 5.2 0 0 0
0 0 0 18.3 0 0
0 0 0 0 18.3 0
0 0 0 0 0 3.6
Shear Modulus GV
170 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
97 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
134 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
4.21
Poisson's Ratio
0.16

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
12.96 0.00 0.00
0.00 12.96 0.00
0.00 0.00 9.08
Dielectric Tensor εij (total)
17.46 0.00 0.00
0.00 17.46 0.00
0.00 0.00 16.49
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
11.67
Polycrystalline dielectric constant εpoly
(total)
17.14
Refractive Index n
3.42
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KZnP (mp-7437) 0.1154 0.000 3
KZnAs (mp-7421) 0.2839 0.000 3
KZnAs (mp-15687) 0.2098 0.008 3
BaAlSi (mp-13149) 0.3741 0.000 3
KZnSb (mp-10161) 0.4145 0.010 3
PuB2 (mp-580) 0.0630 0.020 2
CaB2 (mp-1009695) 0.0795 0.192 2
YbB2 (mp-10145) 0.0726 0.179 2
NpB2 (mp-1083) 0.1712 0.000 2
UB2 (mp-1514) 0.1341 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv B C
Final Energy/Atom
-6.3141 eV
Corrected Energy
-37.8844 eV
-37.8844 eV = -37.8844 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 78731
  • 425059
  • 245288
  • 245287
Submitted by
User remarks:
  • Lithium boride carbide (1/1/1)

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)