material

BaO

ID:

mp-1342

DOI:

10.17188/1189576


Tags: Calcium oxide Barium oxide Barium oxide (1/1)

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
-2.834 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
5.75 g/cm3

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

Decomposes To
Stable
Band Gap
2.091 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
Fm3m [225]
Hall
-F 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 ↑ ↓

  • 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]
InP (mp-20351) <1 0 0> <1 0 0> 0.000 283.7
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.000 157.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.001 163.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.002 157.6
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.002 218.4
C (mp-48) <0 0 1> <1 1 1> 0.003 163.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.008 163.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.018 218.4
Ag (mp-124) <1 1 0> <1 1 0> 0.024 267.5
Au (mp-81) <1 0 0> <1 0 0> 0.024 157.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.025 63.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.033 189.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.041 283.7
Mg (mp-153) <1 0 0> <1 0 0> 0.049 252.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.050 163.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.050 63.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.051 283.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.058 133.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.059 94.6
Ag (mp-124) <1 0 0> <1 0 0> 0.077 157.6
Au (mp-81) <1 1 0> <1 1 0> 0.078 267.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.093 44.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.093 63.1
C (mp-66) <1 0 0> <1 0 0> 0.099 63.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.125 283.7
AlN (mp-661) <0 0 1> <1 0 0> 0.128 315.3
BN (mp-984) <1 0 1> <1 1 0> 0.133 178.3
GaN (mp-804) <1 0 0> <1 0 0> 0.135 252.2
CdS (mp-672) <1 0 0> <1 1 0> 0.140 312.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.145 31.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.146 283.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.146 157.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.156 252.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.158 31.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.166 133.8
ZnO (mp-2133) <1 1 1> <1 1 0> 0.177 312.1
GaN (mp-804) <1 1 0> <1 1 0> 0.180 89.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.182 63.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.194 157.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.207 89.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.210 315.3
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.213 220.7
WS2 (mp-224) <1 1 0> <1 0 0> 0.214 157.6
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.228 218.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.230 44.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.232 89.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.235 63.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.238 157.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.244 44.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.249 252.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
121 42 42 0 0 0
42 121 42 0 0 0
42 42 121 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
10 -2.6 -2.6 0 0 0
-2.6 10 -2.6 0 0 0
-2.6 -2.6 10 0 0 0
0 0 0 27.4 0 0
0 0 0 0 27.4 0
0 0 0 0 0 27.4
Shear Modulus GV
38 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
68 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Ba_sv
Final Energy/Atom
-5.9136 eV
Corrected Energy
-12.5294 eV
-12.5294 eV = -11.8271 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 616004
  • 616005
  • 180199
  • 58663
  • 181199
  • 26961
  • 52278

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)