Final Magnetic Moment5.007 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-1.601 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnH2SO5 + Mn2H2SO6 + H2O + MnS2 |
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 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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 79.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 283.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 137.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 294.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 302.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 302.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 237.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 253.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 317.0 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 79.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 283.8 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 137.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 242.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 137.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 235.9 |
BN (mp-984) | <1 1 1> | <0 1 0> | 235.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 94.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 294.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 242.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 181.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 158.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 181.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 60.5 |
C (mp-66) | <1 0 0> | <0 1 1> | 253.4 |
C (mp-66) | <1 1 0> | <0 1 0> | 235.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 253.4 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 283.8 |
PbS (mp-21276) | <1 0 0> | <1 0 -1> | 317.0 |
InP (mp-20351) | <1 0 0> | <1 0 -1> | 317.0 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 253.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 317.0 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 158.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 181.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 283.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 283.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 235.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 176.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 283.8 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 79.3 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 283.8 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 137.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 242.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 181.5 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 121.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 283.8 |
BN (mp-984) | <1 1 0> | <0 1 0> | 235.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 283.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 94.6 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 235.9 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 294.9 |
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 |
---|---|---|---|
H13ClO6 (mp-720861) | 0.6832 | 0.015 | 3 |
Fe2H11(SeO5)3 (mp-766654) | 0.5268 | 0.043 | 4 |
SnH6Cl4O3 (mp-705479) | 0.5561 | 0.001 | 4 |
MnH6SO6 (mp-566645) | 0.3727 | 0.217 | 4 |
NiH4SeO5 (mp-25783) | 0.4755 | 0.050 | 4 |
ZnH12(SO6)2 (mp-24345) | 0.5574 | 0.024 | 4 |
VH10S2(NO4)2 (mp-743676) | 0.6338 | 0.249 | 5 |
Na2MgH4(SO4)2 (mp-722860) | 0.5401 | 0.029 | 5 |
Mn2Cu3H24(OF)12 (mp-541670) | 0.6094 | 0.000 | 5 |
NaFe2H3(SO4)2 (mp-743857) | 0.6104 | 0.043 | 5 |
NaZn2H3(SO4)2 (mp-24488) | 0.5961 | 0.070 | 5 |
Na4H20RuS4(NO9)2 (mp-720279) | 0.6605 | 0.082 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv H S O |
Final Energy/Atom-5.5919 eV |
Corrected Energy-339.3795 eV
-339.3795 eV = -313.1473 eV (uncorrected energy) - 19.5088 eV (MP Anion Correction) - 6.7234 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)