material

Li7Br3O2

ID:

mp-28592

DOI:

10.17188/1202691


Tags: Lithium dioxide tribromide

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
-1.794 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.028 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
3.08 g/cm3

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

Decomposes To
LiBr + Li2O
Band Gap
4.245 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.001 269.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.004 79.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.006 63.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.006 158.6
InP (mp-20351) <1 0 0> <0 0 1> 0.007 142.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.009 63.4
C (mp-66) <1 0 0> <0 0 1> 0.010 63.4
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.010 142.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.012 364.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.020 15.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.020 142.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.028 190.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.029 63.4
GaN (mp-804) <1 1 1> <1 1 0> 0.038 122.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.038 206.2
Ag (mp-124) <1 1 0> <0 0 1> 0.045 269.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.046 222.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.047 174.5
SiC (mp-8062) <1 1 0> <0 0 1> 0.047 349.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.047 222.1
Au (mp-81) <1 1 0> <0 0 1> 0.048 269.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.049 142.8
C (mp-48) <1 1 0> <0 0 1> 0.052 269.7
GaN (mp-804) <1 0 1> <1 0 1> 0.067 264.2
BN (mp-984) <1 1 0> <0 0 1> 0.067 333.1
AlN (mp-661) <1 1 0> <1 1 0> 0.068 245.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.076 63.4
CdS (mp-672) <1 1 1> <0 0 1> 0.076 206.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.081 158.6
AlN (mp-661) <0 0 1> <0 0 1> 0.082 317.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.086 259.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.086 142.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.090 237.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.094 31.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.096 237.9
CdS (mp-672) <1 0 0> <0 0 1> 0.103 253.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.103 253.8
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.103 317.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.105 79.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.110 31.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.115 122.5
C (mp-48) <1 0 1> <0 0 1> 0.116 253.8
Mg (mp-153) <1 0 1> <1 0 0> 0.119 259.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.125 15.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.125 253.8
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.128 264.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.129 79.3
BN (mp-984) <1 0 0> <0 0 1> 0.130 95.2
Mg (mp-153) <1 1 1> <1 1 0> 0.131 122.5
Au (mp-81) <1 0 0> <0 0 1> 0.132 142.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 22 26 0 0 0
22 72 26 0 0 0
26 26 51 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
17.3 -2.6 -7.4 0 0 0
-2.6 17.3 -7.4 0 0 0
-7.4 -7.4 26.8 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
0 0 0 0 0 29.7
Shear Modulus GV
26 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
37 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Li_sv O Br
Final Energy/Atom
-4.0204 eV
Corrected Energy
-49.6494 eV
-49.6494 eV = -48.2448 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 67264

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)