material

BaZnO2

ID:

mp-4236

DOI:

10.17188/1207988


Tags: Barium zinc dioxide Barium zinc 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
-2.373 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
5.55 g/cm3

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

Decomposes To
Stable
Band Gap
2.271 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
P3121 [152]
Hall
P 31 2"
Point Group
32
Crystal System
trigonal

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]
GaN (mp-804) <0 0 1> <0 0 1> 0.001 278.0
Ni (mp-23) <1 1 1> <1 0 1> 0.007 255.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 1 0> 0.018 211.9
C (mp-48) <0 0 1> <1 0 0> 0.019 163.1
SiC (mp-11714) <0 0 1> <1 0 1> 0.020 255.8
SiC (mp-7631) <0 0 1> <1 0 1> 0.023 255.8
Al (mp-134) <1 1 1> <1 0 1> 0.024 255.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.024 122.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.035 163.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.038 123.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.039 123.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.042 278.0
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.056 255.8
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.079 77.1
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.081 203.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.086 216.2
PbS (mp-21276) <1 1 0> <1 1 1> 0.091 154.2
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.093 326.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.094 92.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.097 306.9
AlN (mp-661) <0 0 1> <1 0 0> 0.097 163.1
GaN (mp-804) <1 1 0> <1 1 1> 0.099 231.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.099 278.0
BN (mp-984) <0 0 1> <0 0 1> 0.104 216.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.104 92.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.108 123.6
Mg (mp-153) <0 0 1> <0 0 1> 0.118 216.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.119 339.8
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.122 308.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.133 30.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.136 285.4
Mg (mp-153) <1 1 0> <1 1 1> 0.140 231.2
LiF (mp-1138) <1 1 1> <1 0 1> 0.146 255.8
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.147 255.8
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.150 216.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.155 216.2
Ag (mp-124) <1 1 0> <1 0 0> 0.158 122.3
SiC (mp-11714) <1 0 1> <1 0 1> 0.161 255.8
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.164 326.2
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.172 278.0
AlN (mp-661) <1 0 0> <1 0 1> 0.173 255.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.176 163.1
Au (mp-81) <1 1 0> <1 0 0> 0.177 122.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.186 285.4
SiC (mp-8062) <1 0 0> <1 1 0> 0.188 282.5
InP (mp-20351) <1 0 0> <1 0 0> 0.188 244.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.197 216.2
Ni (mp-23) <1 1 0> <1 1 1> 0.198 154.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.198 216.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.206 92.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
126 66 61 0 -0 0
66 126 61 -0 0 0
61 61 120 0 0 0
0 -0 0 37 -0 0
-0 0 0 -0 37 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
12.2 -4.5 -3.9 -0.1 0 0
-4.5 12.2 -3.9 0.1 0 0
-3.9 -3.9 12.3 0 0 0
-0.1 0.1 0 26.8 0 0
0 0 0 0 26.8 -0.2
0 0 0 0 -0.2 33.5
Shear Modulus GV
33 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
83 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.32

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.69431 -0.69431 0.00000 0.10915 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.10915 -0.69431
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.69431 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: O Zn Ba_sv
Final Energy/Atom
-5.2895 eV
Corrected Energy
-67.6875 eV
-67.6875 eV = -63.4737 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25812
  • 25559

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)