material

Bi(BO2)3

ID:

mp-556548

DOI:

10.17188/1269412


Tags: Bismuth triborate - beta

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
-2.593 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
5.25 g/cm3

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

Decomposes To
Stable
Band Gap
3.958 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
Ni (mp-23) <1 1 0> <1 0 -1> 0.015 294.0
Cu (mp-30) <1 1 0> <1 0 -1> 0.016 294.0
Mg (mp-153) <1 0 1> <0 1 0> 0.019 188.3
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.027 313.8
Ga2O3 (mp-886) <1 1 -1> <1 1 1> 0.032 242.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.033 243.3
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.036 273.7
ZnO (mp-2133) <0 0 1> <1 1 -1> 0.042 232.8
Bi2Te3 (mp-34202) <1 0 1> <0 1 1> 0.042 139.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.042 212.9
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.042 229.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.047 273.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.049 243.3
C (mp-48) <1 1 1> <0 0 1> 0.051 334.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.052 304.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.053 334.5
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.054 273.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.055 334.5
Al (mp-134) <1 0 0> <0 0 1> 0.062 243.3
BN (mp-984) <1 0 0> <0 0 1> 0.062 273.7
GaN (mp-804) <1 0 1> <0 1 0> 0.063 188.3
TiO2 (mp-390) <1 1 0> <0 1 0> 0.065 313.8
C (mp-66) <1 1 0> <1 0 0> 0.067 288.2
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.068 304.1
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.069 279.0
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.076 313.8
C (mp-66) <1 0 0> <0 0 1> 0.077 152.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.078 121.6
C (mp-48) <0 0 1> <0 0 1> 0.079 212.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.081 212.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.082 304.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.088 182.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.088 243.3
MgO (mp-1265) <1 1 1> <0 1 1> 0.089 279.0
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.098 273.7
AlN (mp-661) <1 1 0> <0 0 1> 0.099 243.3
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.103 288.2
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.107 125.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.107 125.5
Au (mp-81) <1 0 0> <0 1 0> 0.108 313.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.108 334.5
GaSe (mp-1943) <1 0 1> <0 0 1> 0.111 273.7
LiAlO2 (mp-3427) <1 1 0> <1 1 -1> 0.111 232.8
CdS (mp-672) <1 1 0> <1 0 -1> 0.112 98.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.113 364.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.116 243.3
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.122 121.6
Ag (mp-124) <1 0 0> <0 1 0> 0.123 313.8
CdS (mp-672) <1 0 0> <1 1 0> 0.129 114.8
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.130 242.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
143 77 49 0 16 0
77 144 42 0 -3 0
49 42 165 0 -3 0
0 0 0 39 0 2
16 -3 -3 0 55 0
0 0 0 2 0 66
Compliance Tensor Sij (10-12Pa-1)
10.9 -5.3 -1.9 0 -3.4 0
-5.3 10.1 -1 0 1.9 0
-1.9 -1 6.9 0 0.9 0
0 0 0 25.8 0 -0.9
-3.4 1.9 0.9 0 19.2 0
0 0 0 -0.9 0 15.1
Shear Modulus GV
51 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
87 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Bi B O
Final Energy/Atom
-7.5250 eV
Corrected Energy
-317.8553 eV
-317.8553 eV = -301.0004 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 152400

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)