Final Magnetic Moment3.001 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-1.312 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.146 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. |
Density2.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + MnH2Cl2O |
Band Gap3.879 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 205.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 272.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 272.5 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 107.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 119.2 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 107.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 297.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 114.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 274.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 107.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 107.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 178.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 178.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 297.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 274.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 272.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 238.3 |
BN (mp-984) | <1 0 0> | <0 1 1> | 272.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 274.2 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 272.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 297.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 272.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 178.7 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 1> | 272.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 -1> | 255.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 205.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 238.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 178.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 238.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 228.6 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 205.7 |
C (mp-66) | <1 0 0> | <1 1 0> | 266.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 297.9 |
TiO2 (mp-2657) | <1 1 0> | <1 1 -1> | 255.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 114.3 |
Mg (mp-153) | <0 0 1> | <1 1 -1> | 255.1 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 114.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 297.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 107.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 -1> | 107.6 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 272.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 178.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 107.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 119.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 238.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 -1> | 107.6 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 205.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 119.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 178.7 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 228.6 |
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 |
---|---|---|---|
Na2H16O9 (mp-505185) | 0.4735 | 0.009 | 3 |
Al(HO)3 (mp-626467) | 0.5924 | 0.069 | 3 |
Al(HO)3 (mp-626654) | 0.5259 | 0.068 | 3 |
Al(HO)3 (mp-626568) | 0.6241 | 0.060 | 3 |
Al(HO)3 (mp-626094) | 0.5628 | 0.043 | 3 |
NiH8(ClO2)2 (mp-735531) | 0.3849 | 0.057 | 4 |
Mg5AlH21O17 (mp-677288) | 0.5462 | 0.058 | 4 |
MnH8(BrO2)2 (mp-540545) | 0.2310 | 0.182 | 4 |
MnH8(BrO2)2 (mp-744254) | 0.2234 | 0.182 | 4 |
NiH8(ClO2)2 (mp-25715) | 0.3604 | 0.009 | 4 |
CdNi2H24(ClO2)6 (mp-745186) | 0.5422 | 0.076 | 5 |
MgCoH16(ClO2)4 (mp-743870) | 0.5927 | 0.000 | 5 |
CdCuH8(ClO)4 (mp-753954) | 0.5643 | 0.028 | 5 |
Mg2MnH24(ClO2)6 (mp-744644) | 0.5323 | 0.002 | 5 |
Cd4NiH20(ClO)10 (mp-745114) | 0.6059 | 0.017 | 5 |
MnH8C2S2(NO2)2 (mp-767297) | 0.6545 | 0.232 | 6 |
CoH6C2S2N2O3 (mp-743619) | 0.7066 | 0.202 | 6 |
Na4H20RuS4(NO9)2 (mp-720279) | 0.6988 | 0.082 | 6 |
MgH8C2S2(NO2)2 (mp-556025) | 0.6878 | 0.081 | 6 |
MnH10CNCl3O2 (mp-600507) | 0.7454 | 0.172 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv H Cl O |
Final Energy/Atom-4.8376 eV |
Corrected Energy-312.8301 eV
Uncorrected energy = -290.2541 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-0.614 eV/atom x 8.0 atoms) = -4.9120 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -312.8301 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)