Final Magnetic Moment0.999 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.894 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 eVThe 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. |
Density4.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg(CoO2)2 + MgO + O2 |
Band Gap0.000 eVIn 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. |
Hermann MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.001 | 273.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.001 | 268.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.005 | 84.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.006 | 147.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.007 | 21.0 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.009 | 273.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.011 | 84.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.013 | 273.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.015 | 63.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.018 | 268.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.028 | 273.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.039 | 84.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.041 | 357.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.048 | 210.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.053 | 63.0 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.057 | 336.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.061 | 232.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.083 | 273.2 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 0.086 | 281.2 |
TeO2 (mp-2125) | <1 0 1> | <1 1 0> | 0.087 | 232.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.088 | 268.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.108 | 231.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.114 | 21.0 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.115 | 210.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.119 | 273.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.119 | 315.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.122 | 315.2 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.124 | 201.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.127 | 201.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.128 | 116.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 0.128 | 210.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.141 | 147.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.146 | 336.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.148 | 315.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.153 | 273.2 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 1> | 0.154 | 140.6 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 0.167 | 210.9 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 0.170 | 281.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.188 | 315.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.192 | 168.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.195 | 201.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.199 | 168.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.202 | 273.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 0.202 | 210.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.203 | 252.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.203 | 210.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.206 | 268.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.209 | 336.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.209 | 168.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 0.214 | 231.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
258 | 111 | 89 | 8 | 13 | 0 |
111 | 258 | 89 | -8 | -13 | 0 |
89 | 89 | 225 | 0 | 0 | 0 |
8 | -8 | 0 | 59 | 0 | -13 |
13 | -13 | 0 | 0 | 59 | 8 |
0 | 0 | 0 | -13 | 8 | 74 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -1.9 | -1.3 | -1 | -1.5 | 0 |
-1.9 | 5.3 | -1.3 | 1 | 1.5 | 0 |
-1.3 | -1.3 | 5.5 | 0 | 0 | 0 |
-1 | 1 | 0 | 17.7 | 0 | 3 |
-1.5 | 1.5 | 0 | 0 | 17.7 | -1.9 |
0 | 0 | 0 | 3 | -1.9 | 14.3 |
Shear Modulus GV69 GPa |
Bulk Modulus KV147 GPa |
Shear Modulus GR65 GPa |
Bulk Modulus KR145 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH146 GPa |
Elastic Anisotropy0.31 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaSnS3 (mp-866826) | 0.1784 | 0.072 | 3 |
NaMnCl3 (mp-27176) | 0.1326 | 0.007 | 3 |
MgMnO3 (mp-770618) | 0.1076 | 0.000 | 3 |
ZnFeO3 (mp-769905) | 0.1566 | 0.112 | 3 |
MnCoO3 (mp-24844) | 0.1756 | 0.000 | 3 |
Mg2TaWO6 (mvc-5863) | 0.2113 | 0.100 | 4 |
Mg2VWO6 (mvc-5881) | 0.2733 | 0.023 | 4 |
Mg2MoWO6 (mvc-5910) | 0.2216 | 0.033 | 4 |
Mg2CrWO6 (mvc-5960) | 0.2427 | 0.672 | 4 |
InNi2SbO6 (mp-1078367) | 0.2545 | 0.000 | 4 |
Al2O3 (mp-776475) | 0.3943 | 0.030 | 2 |
Mn2O3 (mp-542877) | 0.3492 | 0.007 | 2 |
V2C (mp-1094023) | 0.3894 | 0.302 | 2 |
Mn2O3 (mp-562091) | 0.3660 | 0.007 | 2 |
Cu2O3 (mp-771359) | 0.3680 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.3578 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.4677 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.4204 | 0.056 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.6009 | 0.032 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.5895 | 0.104 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Mg_pv Co O |
Final Energy/Atom-5.8081 eV |
Corrected Energy-66.0429 eV
-66.0429 eV = -58.0812 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)
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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)