material

ZnBiO3

ID:

mp-971706

DOI:

10.17188/1313587


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
-1.222 eV

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

Energy Above Hull / Atom
0.381 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
8.95 g/cm3

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

Decomposes To
BiO2 + ZnO
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 76.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.001 76.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.002 26.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.002 26.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.004 173.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.006 76.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.007 61.2
C (mp-48) <1 0 0> <1 1 0> 0.010 173.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.011 137.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.014 106.0
Ni (mp-23) <1 0 0> <1 0 0> 0.020 61.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.020 43.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.021 30.6
Ag (mp-124) <1 1 0> <1 1 0> 0.021 194.7
Ag (mp-124) <1 0 0> <1 0 0> 0.022 137.7
InP (mp-20351) <1 1 1> <1 1 1> 0.023 185.5
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.023 79.5
Mg (mp-153) <0 0 1> <1 1 1> 0.024 26.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.030 137.7
Mg (mp-153) <1 0 0> <1 1 0> 0.030 151.5
WS2 (mp-224) <1 1 1> <1 1 1> 0.031 79.5
Mg (mp-153) <1 1 0> <1 1 0> 0.033 86.5
GaN (mp-804) <1 0 0> <1 1 0> 0.034 151.5
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.042 238.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.053 43.3
Mg (mp-153) <1 1 1> <1 1 1> 0.054 212.0
CsI (mp-614603) <1 1 1> <1 1 1> 0.055 106.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.055 30.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.056 86.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.056 76.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.058 61.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.058 185.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.060 185.5
Au (mp-81) <1 1 0> <1 1 0> 0.077 194.7
Au (mp-81) <1 0 0> <1 0 0> 0.079 137.7
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.080 53.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.083 76.5
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.084 238.0
GaN (mp-804) <1 1 0> <1 1 0> 0.091 86.5
CdS (mp-672) <0 0 1> <1 1 1> 0.092 106.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.094 129.8
WS2 (mp-224) <1 1 0> <1 1 0> 0.096 238.0
SiC (mp-11714) <1 0 0> <1 1 0> 0.097 281.3
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.097 185.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.105 290.7
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.114 106.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.114 30.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.116 108.2
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.122 151.5
Te2W (mp-22693) <0 0 1> <1 0 0> 0.123 336.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
252 104 104 0 -0 0
104 252 104 0 0 -0
104 104 252 -0 0 0
0 0 -0 51 0 0
-0 0 0 0 51 0
0 -0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.5 -1.5 0 0 0
-1.5 5.2 -1.5 0 0 0
-1.5 -1.5 5.2 0 0 0
0 0 0 19.4 0 0
0 0 0 0 19.4 0
0 0 0 0 0 19.4
Shear Modulus GV
61 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BeZnO3 (mp-984552) 0.0000 0.759 3
ScBRh3 (mp-569875) 0.0000 0.000 3
SrMnO3 (mp-1017466) 0.0000 0.043 3
ZrRu3C (mp-10706) 0.0000 0.000 3
CaPd3C (mp-12572) 0.0000 0.238 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Ca3Bi2 (mp-1013735) 0.0000 0.366 2
Mn4N (mp-505622) 0.0000 0.000 2
Ba3N2 (mp-1013528) 0.0000 0.679 2
Ca3As2 (mp-1096854) 0.0000 0.335 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 6
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: Zn Bi O
Final Energy/Atom
-4.7961 eV
Corrected Energy
-26.0876 eV
-26.0876 eV = -23.9807 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction)

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)