Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-1.866 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 + CoSO4 + CO2 + Na2SO4 |
Band Gap0.480 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 205.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 308.7 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 250.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 137.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 137.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 274.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 150.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 250.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 205.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 297.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 250.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 178.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 171.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 322.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 250.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 274.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 137.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 301.0 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 237.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 308.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 297.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 209.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 287.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 171.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 240.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 322.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 274.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 102.9 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 118.9 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 240.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 240.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 184.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 230.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 301.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 308.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 240.1 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 1 1> | 250.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 150.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 274.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 137.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 171.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 34.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 178.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 297.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 171.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 171.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 308.7 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 322.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 250.7 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 83.6 |
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 |
---|---|---|---|
Li4V3P8O29 (mp-766666) | 0.5590 | 0.054 | 4 |
LiSnP2O7 (mp-759068) | 0.5831 | 0.095 | 4 |
LiTiP2O7 (mp-753627) | 0.5818 | 0.085 | 4 |
Li5V3P8O29 (mp-762957) | 0.5748 | 0.034 | 4 |
Li4V3P8O29 (mp-765018) | 0.5659 | 0.057 | 4 |
Sn2Ge2O7 (mp-768877) | 0.6476 | 0.039 | 3 |
LiClO4 (mp-30301) | 0.6327 | 0.000 | 3 |
Bi2B2O7 (mp-756526) | 0.4604 | 0.080 | 3 |
Si2Sn2O7 (mp-769046) | 0.6463 | 0.087 | 3 |
MnPO4 (mp-777460) | 0.6326 | 0.000 | 3 |
NaGePCO7 (mp-768143) | 0.1976 | 0.042 | 5 |
NaFeCSO7 (mp-770059) | 0.2066 | 0.045 | 5 |
NaSnPCO7 (mp-768127) | 0.1779 | 0.038 | 5 |
NaNiCSO7 (mp-865133) | 0.2009 | 0.039 | 5 |
NaCrPCO7 (mp-769599) | 0.2322 | 0.057 | 5 |
V2CoH4C4(NO3)2 (mp-603725) | 0.5964 | 0.238 | 6 |
KLiMnPCO7 (mp-764256) | 0.6507 | 0.000 | 6 |
NaAl6Fe3Si6B3O30F (mp-24954) | 0.6084 | 0.015 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points24 |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Na_pv Co C S O |
Final Energy/Atom-6.3093 eV |
Corrected Energy-153.7115 eV
-153.7115 eV = -138.8046 eV (uncorrected energy) - 11.1590 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)