material

LiBr

ID:

mp-976280

DOI:

10.17188/1315080


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
-1.573 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
2.79 g/cm3

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

Decomposes To
Stable
Band Gap
4.935 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 182.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 182.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 15.2
Al (mp-134) <1 1 1> <0 0 1> 0.000 197.5
LaF3 (mp-905) <0 0 1> <0 0 1> 0.001 45.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 197.5
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.003 142.6
AlN (mp-661) <1 1 1> <0 0 1> 0.004 227.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.004 228.1
Te2W (mp-22693) <1 1 1> <0 0 1> 0.004 227.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.005 227.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.005 197.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.005 197.5
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.006 285.1
Mg (mp-153) <1 0 1> <1 1 0> 0.006 246.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.007 106.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.007 227.9
Al (mp-134) <1 1 0> <1 0 1> 0.007 161.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.008 197.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.010 296.3
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.010 161.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.010 197.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.011 182.3
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.012 345.7
C (mp-66) <1 1 1> <0 0 1> 0.014 197.5
CdS (mp-672) <1 0 1> <1 0 1> 0.014 32.3
CdS (mp-672) <0 0 1> <0 0 1> 0.014 15.2
AlN (mp-661) <1 0 0> <1 0 0> 0.014 171.1
CdS (mp-672) <1 1 1> <1 1 1> 0.014 51.7
CdS (mp-672) <1 1 0> <1 1 0> 0.015 49.4
CdS (mp-672) <1 0 0> <1 0 0> 0.015 28.5
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.016 355.4
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.017 285.1
Si (mp-149) <1 0 0> <1 0 1> 0.017 355.4
GaTe (mp-542812) <0 0 1> <1 0 0> 0.018 228.1
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.019 226.2
Te2W (mp-22693) <0 1 1> <1 0 1> 0.019 290.8
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.022 193.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.022 142.6
Mg (mp-153) <0 0 1> <0 0 1> 0.023 60.8
InP (mp-20351) <1 1 1> <0 0 1> 0.024 60.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.024 319.0
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.026 258.5
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.027 258.5
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.027 258.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.028 227.9
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.028 197.6
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.028 129.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.029 256.6
NaCl (mp-22862) <1 0 0> <1 1 1> 0.029 258.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
30 15 9 0 0 0
15 30 9 0 0 0
9 9 31 -0 0 0
0 0 -0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
46.5 -21.2 -7.7 0 0 0
-21.2 46.5 -7.7 0 0 0
-7.7 -7.7 36.8 0 0 0
0 0 0 141 0 0
0 0 0 0 141 0
0 0 0 0 0 135.3
Shear Modulus GV
8 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Li_sv Br
Final Energy/Atom
-3.3418 eV
Corrected Energy
-13.3673 eV
-13.3673 eV = -13.3673 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)