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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeSiN2 (mp-7913) 0.0570 0.000 3
LiInSe2 (mp-20310) 0.1016 0.001 3
MgSnN2 (mp-1029791) 0.1273 0.000 3
ZnSnN2 (mp-1029469) 0.0545 0.000 3
Zn2SbN3 (mp-1029334) 0.1387 0.000 3
LiCo7O7F (mp-764039) 0.2944 0.052 4
Li2ZnSnS4 (mp-555186) 0.1908 0.000 4
ZnGaNO (mp-558481) 0.2784 0.059 4
ZnGa3N3O (mp-555777) 0.3084 0.025 4
ZnCu2GeS4 (mp-6408) 0.3260 0.000 4
LiI (mp-570935) 0.0041 0.000 2
GaN (mp-804) 0.0094 0.000 2
CdS (mp-672) 0.0116 0.000 2
MgTe (mp-1039) 0.0043 0.000 2
YMg (mp-1094902) 0.0110 1.330 2
Ge (mp-1007760) 0.0560 0.020 1
Si (mp-165) 0.0653 0.011 1
C (mp-611426) 0.2459 0.144 1
C (mp-47) 0.0738 0.159 1
Ge (mp-1091415) 0.2563 0.022 1
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 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)