Final Magnetic Moment0.022 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.906 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.390 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. |
Density6.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO + RuO2 |
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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 150.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 324.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 301.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 324.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 185.6 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 150.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 259.5 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 150.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 309.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 324.4 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 185.6 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 301.1 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 301.1 |
BN (mp-984) | <1 1 1> | <0 1 1> | 241.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 194.7 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 102.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 61.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 324.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.7 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 144.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 241.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 259.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 301.1 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 75.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 324.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 301.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 247.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 204.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 324.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 64.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 324.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 185.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 259.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 309.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 301.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 324.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 -1> | 150.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 -1> | 253.0 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 61.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 144.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 309.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 185.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 185.6 |
Si (mp-149) | <1 0 0> | <1 0 -1> | 150.6 |
Si (mp-149) | <1 1 0> | <0 0 1> | 324.4 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 324.4 |
C (mp-48) | <1 1 1> | <1 0 0> | 309.4 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 309.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 -1> | 301.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 324.4 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn(CoO2)2 (mvc-5378) | 0.1807 | 0.181 | 3 |
Zn(CoO2)2 (mvc-5274) | 0.1881 | 0.255 | 3 |
Mn2ZnO4 (mvc-4989) | 0.1910 | 0.085 | 3 |
Co2TcO4 (mp-690488) | 0.1954 | 0.053 | 3 |
Zn(NiO2)2 (mvc-10063) | 0.1798 | 0.120 | 3 |
Li2V3SnO8 (mp-774164) | 0.2066 | 0.027 | 4 |
Li2Mn3SnO8 (mp-775647) | 0.1938 | 0.031 | 4 |
Li2V3FeO8 (mp-775461) | 0.2036 | 0.020 | 4 |
Li2FeOF3 (mp-850401) | 0.1986 | 0.042 | 4 |
Li2Ni3SnO8 (mp-765648) | 0.2026 | 0.053 | 4 |
Fe3O4 (mp-715491) | 0.2922 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3069 | 0.075 | 2 |
Fe3O4 (mp-650112) | 0.2766 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.2781 | 0.017 | 2 |
Fe3O4 (mp-716052) | 0.3078 | 0.781 | 2 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.2049 | 0.078 | 5 |
Li4Ti3V3(SnO8)2 (mp-780025) | 0.2094 | 0.030 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.2133 | 0.035 | 5 |
Li4Mn2Co3Cu3O16 (mp-763126) | 0.2127 | 0.066 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.2187 | 0.054 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7136 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7001 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7085 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7094 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7129 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Ru_pv O |
Final Energy/Atom-6.2915 eV |
Corrected Energy-200.2573 eV
Uncorrected energy = -176.1613 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.638 eV/atom x 8.0 atoms) = -13.1040 eV
Corrected energy = -200.2573 eV
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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)