material

Br2O

ID:

mp-28460

DOI:

10.17188/1202562


Tags: Bromine(I) oxide

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
-0.069 eV

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

Energy Above Hull / Atom
0.047 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
3.64 g/cm3

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

Decomposes To
Br2O3 + Br
Band Gap
1.364 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
Pna21 [33]
Hall
P 2c 2n
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.

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]
BN (mp-984) <1 1 1> <0 1 0> 0.000 135.8
BN (mp-984) <0 0 1> <0 1 1> 0.001 54.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.001 277.3
GaSe (mp-1943) <1 0 1> <1 1 1> 0.001 275.6
LaF3 (mp-905) <0 0 1> <0 1 1> 0.001 273.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.002 184.8
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.002 109.5
Ag (mp-124) <1 0 0> <0 0 1> 0.002 277.3
Au (mp-81) <1 0 0> <0 0 1> 0.003 277.3
KP(HO2)2 (mp-23959) <0 1 1> <0 0 1> 0.003 215.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.003 277.3
InAs (mp-20305) <1 1 1> <0 1 1> 0.004 328.5
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.005 328.5
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.006 109.5
C (mp-66) <1 1 1> <0 1 1> 0.007 109.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.008 123.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.008 221.3
MgO (mp-1265) <1 1 1> <0 1 0> 0.009 316.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.009 215.6
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.009 271.6
CdSe (mp-2691) <1 1 0> <0 1 0> 0.010 271.6
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.010 154.0
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.010 246.5
AlN (mp-661) <1 1 0> <0 0 1> 0.010 215.6
GaSb (mp-1156) <1 1 0> <0 1 0> 0.011 271.6
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.011 86.5
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.011 154.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.011 308.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.012 154.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.012 338.9
PbSe (mp-2201) <1 1 0> <0 1 0> 0.012 271.6
CdS (mp-672) <1 0 1> <1 1 0> 0.013 259.6
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.013 316.8
Te2W (mp-22693) <0 1 1> <1 1 0> 0.014 173.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.014 277.3
ZnO (mp-2133) <1 1 0> <1 0 1> 0.014 239.8
SiC (mp-7631) <0 0 1> <0 1 0> 0.014 226.3
C (mp-66) <1 0 0> <0 0 1> 0.015 154.0
SiC (mp-11714) <0 0 1> <0 1 0> 0.015 226.3
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.015 271.6
AlN (mp-661) <0 0 1> <0 0 1> 0.016 215.6
InAs (mp-20305) <1 1 0> <0 1 0> 0.017 271.6
Mg (mp-153) <0 0 1> <0 0 1> 0.017 215.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.017 215.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.018 215.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.018 221.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.018 338.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.019 221.3
Te2W (mp-22693) <0 1 0> <0 0 1> 0.019 215.6
ZnO (mp-2133) <0 0 1> <0 1 1> 0.020 273.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
9 3 3 0 0 0
3 21 4 0 0 0
3 4 10 0 0 0
0 0 0 3 0 0
0 0 0 0 1 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
126.4 -12.1 -34.5 0 0 0
-12.1 53 -17 0 0 0
-34.5 -17 119.3 0 0 0
0 0 0 360.2 0 0
0 0 0 0 828.2 0
0 0 0 0 0 163.9
Shear Modulus GV
4 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
2.47
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.11913 0.00000
0.00000 0.00000 0.00000 0.75867 0.00000 0.00000
0.15299 0.04317 0.57053 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.57053 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O Br
Final Energy/Atom
-2.5658 eV
Corrected Energy
-33.5987 eV
-33.5987 eV = -30.7896 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 50198

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)