material

BaNiO3

ID:

mp-19138

DOI:

10.17188/1193961


Tags: Barium niccolate(IV) High pressure experimental phase 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
FM
Formation Energy / Atom
-1.740 eV

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

Energy Above Hull / Atom
< 0.001 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
5.93 g/cm3

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

Decomposes To
BaNiO3
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

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]
InAs (mp-20305) <1 1 1> <0 0 1> 0.001 198.2
Al (mp-134) <1 1 1> <0 0 1> 0.002 28.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 198.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.004 198.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.004 113.2
ZnO (mp-2133) <1 0 1> <1 1 0> 0.011 238.9
CdS (mp-672) <0 0 1> <0 0 1> 0.012 198.2
NaCl (mp-22862) <1 1 0> <1 0 0> 0.013 137.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.016 28.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.018 198.2
C (mp-48) <0 0 1> <0 0 1> 0.021 84.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.024 28.3
Mg (mp-153) <0 0 1> <0 0 1> 0.026 113.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.028 55.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.033 331.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.036 334.4
Au (mp-81) <1 1 0> <1 0 0> 0.039 248.2
Cu (mp-30) <1 0 0> <1 0 0> 0.039 248.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.050 137.9
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.050 277.7
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.050 191.1
Ge (mp-32) <1 0 0> <1 0 0> 0.051 165.5
Cu (mp-30) <1 1 0> <1 0 1> 0.054 276.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.055 165.5
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.056 137.9
TiO2 (mp-390) <1 0 0> <1 0 0> 0.061 110.3
SiC (mp-11714) <0 0 1> <1 1 0> 0.061 238.9
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.062 158.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.065 198.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.065 113.2
SiC (mp-7631) <0 0 1> <1 1 0> 0.065 238.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.065 113.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.066 165.5
NaCl (mp-22862) <1 1 1> <1 0 1> 0.072 276.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.072 55.2
InP (mp-20351) <1 1 0> <1 0 0> 0.076 248.2
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.083 158.1
BN (mp-984) <0 0 1> <0 0 1> 0.084 113.2
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.085 158.1
Mg (mp-153) <1 0 0> <1 0 1> 0.085 118.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.088 198.2
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.090 137.9
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.096 222.1
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.104 276.7
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.105 276.7
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.105 277.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.110 28.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.111 28.3
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.113 303.4
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.119 158.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
152 58 30 0 0 0
58 152 30 0 0 0
30 30 231 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)
7.8 -2.8 -0.6 0 0 0
-2.8 7.8 -0.6 0 0 0
-0.6 -0.6 4.5 0 0 0
0 0 0 234.8 0 0
0 0 0 0 234.8 0
0 0 0 0 0 21.2
Shear Modulus GV
39 GPa
Bulk Modulus KV
85 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
15.41
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba3NaN (mp-8868) 0.0890 0.000 3
BaCoO3 (mp-554938) 0.1188 0.000 3
BaMnO3 (mp-19156) 0.0748 0.008 3
Ba3LiN (mp-13288) 0.0727 0.021 3
BaCoO3 (mp-18965) 0.1162 0.000 3
Cs2LiGaF6 (mp-6654) 0.3235 0.000 4
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: O Ni_pv Ba_sv
Final Energy/Atom
-5.3887 eV
Corrected Energy
-62.4284 eV
-62.4284 eV = -53.8867 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
  • 175
  • 30661
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium nickel(IV) oxide

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)