Final Magnetic Moment0.999 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-1.487 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn7P6(HO6)4 + MnP2(H4O5)2 + Mn2P2O7 + H4C |
Band Gap3.345 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 0 1> | 261.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 261.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 174.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 145.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 174.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 276.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 145.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 145.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 261.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 261.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 203.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 145.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 232.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 319.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 348.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 203.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 290.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 104.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 145.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 136.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 203.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 290.6 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 136.0 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 216.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 87.2 |
BN (mp-984) | <1 0 0> | <1 1 0> | 136.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 319.6 |
BN (mp-984) | <1 1 0> | <1 1 0> | 136.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 261.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 58.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 232.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 145.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 319.6 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 145.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 232.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 174.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 145.3 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 108.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 104.3 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 145.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 87.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 232.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 203.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 116.2 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 0> | 136.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 261.5 |
SiC (mp-11714) | <1 1 0> | <0 1 1> | 276.2 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 145.3 |
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 |
---|---|---|---|
CdH4S2O5 (mp-722381) | 0.4538 | 0.050 | 4 |
ZnP2H6O5 (mp-720739) | 0.5906 | 0.078 | 4 |
NiH12(BrO7)2 (mp-743133) | 0.6235 | 0.000 | 4 |
MgB2H6O7 (mp-706910) | 0.6261 | 0.034 | 4 |
NaH2ClO5 (mp-540550) | 0.6244 | 0.008 | 4 |
LiBH2OF4 (mp-730585) | 0.5765 | 0.009 | 5 |
KUP(H2O3)3 (mp-721081) | 0.5931 | 0.018 | 5 |
FePH5CO4 (mp-601661) | 0.1681 | 0.030 | 5 |
MnH12N2(Cl2O)2 (mp-703684) | 0.6109 | 0.004 | 5 |
Ca2Mn3P3H6O17 (mp-735626) | 0.5827 | 0.199 | 5 |
CoH14C3NCl3O2 (mp-600527) | 0.5647 | 0.082 | 6 |
NiH14C3NCl3O2 (mp-600519) | 0.5494 | 0.090 | 6 |
MnH10CNCl3O2 (mp-600507) | 0.4676 | 0.172 | 6 |
MnH12C2NCl3O2 (mp-743974) | 0.5316 | 0.184 | 6 |
NaH2CSO4F3 (mp-601202) | 0.4462 | 0.162 | 6 |
H24RuC7S3NCl3O4 (mp-738597) | 0.5924 | 0.206 | 7 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.5663 | 0.215 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv P H C O |
Final Energy/Atom-6.0967 eV |
Corrected Energy-310.3049 eV
Uncorrected energy = -292.6409 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -310.3049 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)