material

Ba2CoMoO6

ID:

mp-561894

DOI:

10.17188/1272260


Tags: Dibarium cobaltomolybdate(VI)

Material Details

Final Magnetic Moment
1.000 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
-2.429 eV

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

Energy Above Hull / Atom
0.054 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
6.39 g/cm3

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

Decomposes To
BaMoO4 + BaCoO2
Band Gap
1.072 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.002 158.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.003 158.2
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.006 158.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.012 137.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.015 63.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.015 284.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.016 145.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.020 284.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.022 63.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.036 137.3
C (mp-48) <0 0 1> <1 0 0> 0.049 339.8
Ni (mp-23) <1 1 1> <1 0 0> 0.050 339.8
C (mp-66) <1 0 0> <0 0 1> 0.056 63.3
Au (mp-81) <1 0 0> <0 0 1> 0.069 158.2
TeO2 (mp-2125) <1 1 1> <1 1 0> 0.077 205.9
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.086 173.8
Mg (mp-153) <1 0 0> <0 0 1> 0.087 253.2
C (mp-48) <1 1 1> <1 1 1> 0.091 302.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.094 31.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.099 284.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.100 205.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.100 205.9
NaCl (mp-22862) <1 1 0> <1 1 0> 0.104 137.3
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.108 194.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.112 145.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.116 274.6
GaN (mp-804) <1 0 0> <0 0 1> 0.116 253.2
SiC (mp-11714) <0 0 1> <1 1 0> 0.117 274.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.119 145.6
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.119 289.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.127 63.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.128 137.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.132 205.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.137 145.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.142 291.3
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.144 57.9
Ag (mp-124) <1 0 0> <0 0 1> 0.154 158.2
GaN (mp-804) <0 0 1> <1 0 0> 0.162 145.6
AlN (mp-661) <0 0 1> <0 0 1> 0.174 316.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.176 63.3
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.190 231.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.206 253.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.210 221.5
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.219 242.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.220 284.8
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.234 289.7
GaN (mp-804) <1 1 0> <1 0 1> 0.236 57.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.254 158.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.259 158.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.262 253.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
237 65 86 -0 0 0
65 237 86 0 0 0
86 86 157 0 0 -0
-0 0 0 72 -0 0
0 0 0 -0 72 -0
0 0 -0 0 -0 52
Compliance Tensor Sij (10-12Pa-1)
5.3 -0.5 -2.6 0 0 0
-0.5 5.3 -2.6 0 0 0
-2.6 -2.6 9.2 0 0 0
0 0 0 13.8 0 0
0 0 0 0 13.8 0
0 0 0 0 0 19.1
Shear Modulus GV
66 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
Mo: 4.38 eV
Co: 3.32 eV
Pseudopotentials
VASP PAW: Ba_sv Co Mo_pv O
Final Energy/Atom
-6.6114 eV
Corrected Energy
-75.7330 eV
-75.7330 eV = -66.1143 eV (uncorrected energy) - 5.4050 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 97028

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)