material

BaNiO3

ID:

mp-19241

DOI:

10.17188/1194100


Tags: Barium nickel(IV) 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
-1.741 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
5.92 g/cm3

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

Decomposes To
Stable
Band Gap
1.476 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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]
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 198.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 198.5
CdS (mp-672) <0 0 1> <0 0 1> 0.006 198.5
Al (mp-134) <1 1 1> <0 0 1> 0.007 28.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.007 198.5
Mg (mp-153) <0 0 1> <0 0 1> 0.017 113.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.018 55.2
ZnO (mp-2133) <1 0 1> <1 1 0> 0.018 239.2
NaCl (mp-22862) <1 1 0> <1 0 0> 0.019 138.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.021 331.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.028 28.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.030 198.5
C (mp-48) <0 0 1> <0 0 1> 0.035 85.1
Cu (mp-30) <1 0 0> <1 0 0> 0.038 248.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.038 28.4
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.042 278.1
Te2W (mp-22693) <0 0 1> <1 1 0> 0.044 334.9
TiO2 (mp-390) <1 0 0> <1 0 0> 0.046 110.5
Ge (mp-32) <1 0 0> <1 0 0> 0.048 165.7
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.049 239.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.050 138.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.050 198.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.050 113.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.051 113.4
Au (mp-81) <1 1 0> <1 0 0> 0.052 248.6
Cu (mp-30) <1 1 0> <1 0 1> 0.052 277.1
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.053 138.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.054 165.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.054 239.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.055 55.2
InP (mp-20351) <1 1 0> <1 0 0> 0.056 248.6
NaCl (mp-22862) <1 1 1> <1 0 1> 0.056 277.1
SiC (mp-7631) <0 0 1> <1 1 0> 0.057 239.2
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.060 158.4
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.064 191.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.067 165.7
BN (mp-984) <0 0 1> <0 0 1> 0.067 113.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.072 198.5
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.073 158.4
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.080 138.1
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.087 158.4
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.089 334.9
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.091 277.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.092 28.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.093 28.4
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.095 303.9
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.095 138.1
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.098 158.4
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.102 222.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.104 198.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 63 29 0 0 0
63 158 29 -0 -0 0
29 29 208 0 0 0
-0 -0 0 4 0 -0
0 0 0 0 4 0
0 0 0 0 -0 47
Compliance Tensor Sij (10-12Pa-1)
7.6 -2.9 -0.7 0 0 0
-2.9 7.6 -0.7 0 0 0
-0.7 -0.7 5 0 0 0
0 0 0 230.6 0 0
0 0 0 0 230.6 0
0 0 0 0 0 21.1
Shear Modulus GV
38 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
14.57
Poisson's Ratio
0.37

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.03839 0.00000
0.00000 0.00000 0.00000 0.03839 0.00000 0.00000
6.89822 6.89822 27.46280 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
27.46280 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: O Ni_pv Ba_sv
Final Energy/Atom
-5.3888 eV
Corrected Energy
-62.4296 eV
-62.4296 eV = -53.8879 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15761

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)