material

Ba2CoO4

ID:

mp-19602

DOI:

10.17188/1194805


Tags: Dibarium cobaltate(IV)

Material Details

Final Magnetic Moment
20.000 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
-2.373 eV

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

Energy Above Hull / Atom
0.006 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
5.40 g/cm3

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

Decomposes To
Ba2CoO4
Band Gap
1.098 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.001 317.5
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.003 78.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.007 137.6
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.009 164.2
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.018 282.2
GaSe (mp-1943) <1 1 0> <0 1 1> 0.023 235.0
PbS (mp-21276) <1 1 0> <0 1 0> 0.030 254.0
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.031 235.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.032 137.6
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.033 313.3
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.033 317.5
TiO2 (mp-390) <1 1 0> <1 1 0> 0.036 103.8
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.052 317.5
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.060 91.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.062 275.2
LaF3 (mp-905) <1 0 0> <0 1 0> 0.065 317.5
InP (mp-20351) <1 1 0> <0 1 0> 0.067 254.0
WS2 (mp-224) <1 0 0> <0 1 1> 0.077 313.3
ZnO (mp-2133) <1 0 1> <0 1 0> 0.080 254.0
PbSe (mp-2201) <1 1 0> <1 0 0> 0.083 164.2
CdS (mp-672) <1 1 1> <0 1 0> 0.084 317.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.087 91.7
GaSb (mp-1156) <1 1 0> <1 0 0> 0.091 164.2
AlN (mp-661) <1 0 1> <0 1 0> 0.094 127.0
Te2W (mp-22693) <0 1 0> <1 0 0> 0.099 164.2
CdSe (mp-2691) <1 1 0> <1 0 0> 0.101 164.2
GaSe (mp-1943) <1 0 0> <0 0 1> 0.103 137.6
ZnO (mp-2133) <1 0 0> <1 1 0> 0.103 103.8
Al (mp-134) <1 0 0> <0 1 1> 0.113 313.3
Cu (mp-30) <1 1 0> <1 0 0> 0.117 164.2
BN (mp-984) <1 0 0> <0 0 1> 0.120 137.6
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.121 313.3
C (mp-48) <1 0 0> <0 0 1> 0.122 229.3
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.123 207.6
LiF (mp-1138) <1 0 0> <0 1 1> 0.124 313.3
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.125 156.7
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.142 190.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.143 183.4
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.146 188.1
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.148 313.3
SiC (mp-8062) <1 1 0> <1 0 0> 0.150 82.1
C (mp-48) <1 1 0> <1 0 0> 0.152 164.2
C (mp-66) <1 1 0> <1 0 0> 0.158 164.2
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.159 317.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.167 207.6
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.168 190.5
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.172 207.6
Al (mp-134) <1 1 0> <1 1 0> 0.177 207.6
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.178 207.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.178 246.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
143 38 42 0 0 0
38 80 34 0 0 0
42 34 96 0 0 0
0 0 0 5 0 0
0 0 0 0 29 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
8.5 -2.9 -2.7 0 0 0
-2.9 15.7 -4.2 0 0 0
-2.7 -4.2 13.1 0 0 0
0 0 0 198.9 0 0
0 0 0 0 34.2 0
0 0 0 0 0 33
Shear Modulus GV
27 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
3.82
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
12
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O Co Ba_sv
Final Energy/Atom
-6.0909 eV
Corrected Energy
-189.2764 eV
-189.2764 eV = -170.5438 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.4960 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16234

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)