material

BaCoO3
ID:

mp-18965
DOI:

10.17188/1193740

Tags: Perovskite Barium cobaltate Barium cobaltate(IV) Barium cobalt(IV) oxide

Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
AFM
Formation Energy / Atom
-2.106 eV

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

Energy Above Hull / Atom
0.002 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
5.94 g/cm3

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

Decomposes To
BaCoO3
Band Gap
0.000 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
mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 26586 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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> 0.000 198.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 198.4
Ni (mp-23) <1 1 1> <0 0 1> 0.003 85.0
Al (mp-134) <1 1 1> <0 0 1> 0.005 28.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.005 198.4
CdS (mp-672) <0 0 1> <0 0 1> 0.007 198.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.010 164.1
Mg (mp-153) <0 0 1> <0 0 1> 0.019 113.4
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.022 136.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.023 28.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.024 164.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.025 198.4
C (mp-48) <0 0 1> <0 0 1> 0.029 85.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.032 28.3
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.034 315.2
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.039 157.6
Ni (mp-23) <1 0 0> <0 0 1> 0.047 198.4
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.047 157.6
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.048 189.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.052 198.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.053 113.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.053 113.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.057 136.8
Ge (mp-32) <1 0 0> <1 0 0> 0.061 164.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.062 236.9
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.064 331.7
BN (mp-984) <0 0 1> <0 0 1> 0.070 113.4
Mg (mp-153) <1 0 0> <1 0 1> 0.073 118.2
Au (mp-81) <1 0 0> <0 0 1> 0.073 311.8
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.073 236.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.074 198.4
Au (mp-81) <1 1 0> <1 0 0> 0.078 246.2
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.082 315.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.093 164.1
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.094 157.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.094 28.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.095 28.3
NaCl (mp-22862) <1 1 0> <1 0 0> 0.104 136.8
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.106 276.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.106 198.4
NaCl (mp-22862) <1 1 1> <1 0 1> 0.117 275.8
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.118 118.2
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.120 331.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.123 246.2
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.130 275.8
WS2 (mp-224) <1 0 1> <1 0 0> 0.134 328.3
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.135 276.1
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.138 300.9
GaN (mp-804) <1 0 0> <1 0 0> 0.148 218.9
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.148 220.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
154 58 30 0 0 0
58 154 30 0 0 0
30 30 236 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
7.7 -2.8 -0.6 0 0 0
-2.8 7.7 -0.6 0 0 0
-0.6 -0.6 4.4 0 0 0
0 0 0 125.4 0 0
0 0 0 0 125.4 0
0 0 0 0 0 20.9
Shear Modulus GV
41 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
7.51
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba3NaN (mp-8868) 0.1091 0.000 3
BaCoO3 (mp-554938) 0.0916 0.002 3
CsVCl3 (mp-22977) 0.1171 0.000 3
BaNiO3 (mp-19138) 0.1162 0.000 3
Ba3LiN (mp-13288) 0.0476 0.028 3
Cs2LiGaF6 (mp-6654) 0.3651 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
Co: 3.32 eV
Pseudopotentials
VASP PAW: Ba_sv Co O
Final Energy/Atom
-6.0842 eV
Corrected Energy
-136.4807 eV
Uncorrected energy = -121.6847 eV Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV Corrected energy = -136.4807 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 88670
  • 192733
  • 26586
  • 922
  • 173504
Submitted by
User remarks:
  • Barium cobaltate(IV)

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)