material

BaO

ID:

mp-1008500

DOI:

10.17188/1325047

Warnings: [?]
  1. Volume change > 20.0%

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
-2.807 eV

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

Energy Above Hull / Atom
0.026 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
BaO
Band Gap
2.360 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

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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 205.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.001 115.5
Ag (mp-124) <1 1 1> <0 0 1> 0.001 89.8
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.002 230.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 51.3
BN (mp-984) <1 0 1> <0 0 1> 0.005 141.2
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.008 223.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.009 38.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.009 38.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.014 102.7
Cu (mp-30) <1 0 0> <1 1 0> 0.017 223.2
BN (mp-984) <0 0 1> <0 0 1> 0.020 38.5
Te2W (mp-22693) <0 1 1> <1 1 1> 0.020 232.2
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.021 259.1
Au (mp-81) <1 1 1> <0 0 1> 0.023 89.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.031 115.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.032 115.5
InP (mp-20351) <1 0 0> <1 1 0> 0.032 178.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.033 320.8
Te2W (mp-22693) <0 0 1> <1 0 1> 0.035 287.9
InP (mp-20351) <1 1 1> <0 0 1> 0.038 243.8
GaN (mp-804) <0 0 1> <0 0 1> 0.039 115.5
Ni (mp-23) <1 0 0> <1 1 0> 0.042 223.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.042 51.3
Cu (mp-30) <1 1 1> <0 0 1> 0.042 89.8
PbS (mp-21276) <1 0 0> <1 1 0> 0.045 178.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.045 166.8
Si (mp-149) <1 1 1> <0 0 1> 0.046 51.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.049 308.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.050 269.5
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.053 267.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.057 89.8
GaSe (mp-1943) <1 0 0> <0 0 1> 0.060 205.3
C (mp-66) <1 1 0> <1 0 0> 0.061 180.4
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.071 143.9
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.073 223.2
Mg (mp-153) <0 0 1> <0 0 1> 0.078 115.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.080 333.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.082 333.6
ZnO (mp-2133) <1 0 1> <1 1 1> 0.089 139.3
WS2 (mp-224) <1 0 0> <1 0 1> 0.096 316.7
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.097 316.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.098 102.7
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.103 44.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.110 231.9
C (mp-48) <1 1 0> <1 0 1> 0.111 230.3
MgO (mp-1265) <1 0 0> <1 1 0> 0.112 89.3
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.112 205.3
C (mp-66) <1 1 1> <0 0 1> 0.115 89.8
GaN (mp-804) <1 0 1> <1 1 1> 0.118 232.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
107 58 28 0 0 0
58 107 28 -0 -0 0
28 28 158 0 -0 0
0 -0 0 21 0 -0
0 -0 -0 0 21 0
0 0 0 -0 -0 24
Compliance Tensor Sij (10-12Pa-1)
13.5 -7.1 -1.2 0 0 0
-7.1 13.5 -1.2 0 0 0
-1.2 -1.2 6.7 0 0 0
0 0 0 46.6 0 0
0 0 0 0 46.6 0
0 0 0 0 0 41.2
Shear Modulus GV
31 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
0.87
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Ba_sv O
Final Energy/Atom
-5.8875 eV
Corrected Energy
-24.9546 eV
-24.9546 eV = -23.5500 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • new ICSD batch
  • MP user submission

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)