Final Magnetic Moment3.014 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-1.779 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoH2SO5 + Na2SO4 + H2O |
Band Gap3.286 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/c [14] |
Hall-P 2ybc |
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] |
---|---|---|---|
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 93.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 46.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 233.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 280.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 184.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 326.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 233.4 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 231.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 307.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 233.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 231.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 223.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 280.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 140.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 97.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 140.1 |
BN (mp-984) | <0 0 1> | <1 1 0> | 223.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 140.1 |
BN (mp-984) | <1 1 1> | <0 1 0> | 307.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 140.1 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 231.6 |
MoS2 (mp-1434) | <1 1 1> | <0 1 1> | 231.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 280.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 184.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 326.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 140.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 291.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 140.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 46.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 231.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 186.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 326.8 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 140.1 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 222.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 280.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 233.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 280.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 222.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 246.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 280.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 140.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 231.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 93.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 140.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 93.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 233.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 233.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 186.7 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 231.6 |
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 |
---|---|---|---|
CrPO4 (mp-850489) | 0.6994 | 0.067 | 3 |
Mg3(PO6)2 (mp-867981) | 0.6464 | 0.555 | 3 |
CrPO4 (mp-767021) | 0.6921 | 0.064 | 3 |
AlTeI7 (mp-29407) | 0.6953 | 0.000 | 3 |
InTeI7 (mp-680058) | 0.7000 | 0.000 | 3 |
Fe3P2(HO)16 (mp-742859) | 0.3168 | 0.161 | 4 |
InP(H2O3)2 (mp-766835) | 0.3806 | 0.000 | 4 |
Mg3P2(HO)16 (mp-766572) | 0.3503 | 0.021 | 4 |
ScP(H2O3)2 (mp-543042) | 0.3450 | 0.000 | 4 |
Mg3P2(HO)16 (mp-24638) | 0.4001 | 0.018 | 4 |
Li2CoH8(SO6)2 (mp-770611) | 0.2064 | 0.060 | 5 |
Na2ZnH8(SO6)2 (mp-23787) | 0.1032 | 0.002 | 5 |
Na2MgH8(SO6)2 (mp-559135) | 0.1727 | 0.005 | 5 |
Li2MnH4(SO5)2 (mp-772240) | 0.4139 | 0.032 | 5 |
Na2NiH8(SO6)2 (mp-542790) | 0.1105 | 0.026 | 5 |
NaMnP2H10NO10 (mp-761339) | 0.6660 | 0.119 | 6 |
KNaZrSi3H4O11 (mp-773906) | 0.5648 | 0.000 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6933 | 0.030 | 6 |
NaMgH4SO6F (mp-766031) | 0.6452 | 0.007 | 6 |
NaMn6Al3H42(SO19)2 (mp-744751) | 0.6946 | 0.000 | 6 |
Ca2AlH8S2Cl(O6F)2 (mp-643446) | 0.7469 | 0.001 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Na_pv Co H S O |
Final Energy/Atom-5.4457 eV |
Corrected Energy-295.5395 eV
-295.5395 eV = -272.2827 eV (uncorrected energy) - 19.5088 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)