material

CoBiO3

ID:

mp-557739

DOI:

10.17188/1269983


Tags: Bismuth cobaltate - LP Bismuth cobaltate

Material Details

Final Magnetic Moment
4.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.484 eV

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

Energy Above Hull / Atom
0.037 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
7.53 g/cm3

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

Decomposes To
Co3O4 + Bi4O7 + Bi2O3
Band Gap
0.827 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
P4mm [99]
Hall
P 4 2
Point Group
4mm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
LiF (mp-1138) <1 0 0> <0 0 1> -10.250 70.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> -9.937 70.8
Si (mp-149) <1 0 0> <0 0 1> -9.457 28.3
CeO2 (mp-20194) <1 0 0> <0 0 1> -9.291 28.3
SiC (mp-7631) <1 0 1> <0 0 1> -8.509 226.6
Mg (mp-153) <1 1 1> <0 0 1> -7.801 127.5
LiTaO3 (mp-3666) <1 0 1> <0 0 1> -7.373 240.8
GaP (mp-2490) <1 0 0> <0 0 1> -7.148 127.5
DyScO3 (mp-31120) <1 0 1> <0 0 1> -6.644 212.4
InSb (mp-20012) <1 1 0> <0 0 1> -6.446 297.4
CdTe (mp-406) <1 0 0> <0 0 1> -6.222 184.1
CaF2 (mp-2741) <1 0 0> <0 0 1> -6.189 127.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> -6.183 283.3
TiO2 (mp-2657) <0 0 1> <0 0 1> -6.162 113.3
CdTe (mp-406) <1 1 0> <0 0 1> -6.083 297.4
InSb (mp-20012) <1 0 0> <0 0 1> -5.896 184.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> -5.803 240.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> -5.639 56.7
Ge (mp-32) <1 0 0> <0 0 1> -5.400 127.5
GaN (mp-804) <1 1 1> <0 0 1> -5.241 127.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> -4.899 127.5
LiTaO3 (mp-3666) <1 0 0> <0 0 1> -4.618 226.6
Cu (mp-30) <1 0 0> <0 0 1> -4.583 113.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> -4.527 141.6
CdS (mp-672) <1 0 1> <1 0 1> -4.462 93.2
GaAs (mp-2534) <1 0 0> <0 0 1> -4.291 127.5
CeO2 (mp-20194) <1 1 0> <1 1 1> -4.038 89.3
Si (mp-149) <1 1 0> <1 1 1> -3.976 89.3
Te2W (mp-22693) <1 0 0> <1 0 1> -3.816 93.2
ZnSe (mp-1190) <1 0 0> <0 0 1> -3.670 127.5
GaN (mp-804) <0 0 1> <0 0 1> -3.666 155.8
LiNbO3 (mp-3731) <1 0 1> <0 0 1> -3.610 240.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> -3.566 28.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> -3.527 235.5
LaF3 (mp-905) <1 0 0> <1 0 1> -3.518 256.3
TeO2 (mp-2125) <1 0 0> <1 1 1> -3.507 267.8
LiF (mp-1138) <1 1 0> <1 1 1> -3.240 89.3
WS2 (mp-224) <1 1 0> <1 1 1> -3.003 327.3
Te2W (mp-22693) <0 0 1> <1 0 0> -2.989 148.0
YVO4 (mp-19133) <1 1 0> <1 0 1> -2.889 186.4
CsI (mp-614603) <1 0 0> <0 0 1> -2.886 127.5
SiC (mp-7631) <1 0 0> <1 0 0> -2.860 222.0
SiC (mp-11714) <1 0 0> <1 0 0> -2.814 148.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> -2.813 351.6
Ge (mp-32) <1 1 0> <1 1 1> -2.714 89.3
CdWO4 (mp-19387) <1 0 1> <1 0 1> -2.653 46.6
Si (mp-149) <1 1 1> <1 0 0> -2.643 148.0
CeO2 (mp-20194) <1 1 1> <1 0 0> -2.596 148.0
Fe3O4 (mp-19306) <1 0 0> <0 0 1> -2.431 70.8
NdGaO3 (mp-3196) <0 1 0> <1 1 1> -2.406 89.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-674 -722 -66 0 0 0
-722 -674 -66 0 0 0
-66 -66 -4 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
11 -9.5 -23.2 0 0 0
-9.5 11 -23.2 0 0 0
-23.2 -23.2 488.1 0 0 0
0 0 0 77.2 0 0
0 0 0 0 77.2 0
0 0 0 0 0 14
Shear Modulus GV
-14 GPa
Bulk Modulus KV
-340 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
-4 GPa
Bulk Modulus KVRH
-169 GPa
Elastic Anisotropy
-154.15
Poisson's Ratio
0.49

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -3.94627 0.00000
0.00000 0.00000 0.00000 -3.94627 0.00000 0.00000
-1.41563 -1.41563 -1.92843 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
2.57905 C/m2
Crystallographic Direction vmax
0.85714
0.42857
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
18
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co Bi O
Final Energy/Atom
-5.8475 eV
Corrected Energy
-33.2185 eV
-33.2185 eV = -29.2377 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction) - 1.8740 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157833
  • 247466

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)