Final Magnetic Moment1.000 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-0.785 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.337 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. |
Density2.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH3NO4 + N2O + H2O + SeO2 |
Band Gap1.129 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 MauguinC2 [5] |
HallC 2y |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 79.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 279.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 239.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 260.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 279.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 199.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 239.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 279.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 199.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 239.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 182.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 119.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 159.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 279.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 199.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 79.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 359.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 159.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 199.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 119.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 319.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 359.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 279.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 199.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 319.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 319.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 359.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 319.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 119.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 79.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 199.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 279.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 279.8 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 319.8 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 319.8 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 79.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 359.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 319.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 199.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 279.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 199.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 279.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 239.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 359.7 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 79.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 359.7 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 119.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 159.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 119.9 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 319.8 |
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 |
---|---|---|---|
H3ClO5 (mp-625148) | 0.6374 | 0.054 | 3 |
P(HO)3 (mp-28157) | 0.6761 | 0.005 | 3 |
H4SO5 (mp-626486) | 0.6743 | 0.051 | 3 |
Si2H2O3 (mp-627349) | 0.6514 | 0.567 | 3 |
Si2H2O3 (mp-627206) | 0.6430 | 0.633 | 3 |
P2H6N2O5 (mp-706449) | 0.5807 | 0.506 | 4 |
MnP(HO)7 (mp-735547) | 0.5592 | 0.385 | 4 |
PH5N2O3 (mp-733838) | 0.4873 | 0.271 | 4 |
VH10SO10 (mp-745132) | 0.5741 | 0.521 | 4 |
H6S(NO2)2 (mp-721268) | 0.5119 | 0.322 | 4 |
H2O (mp-684678) | 0.7447 | 0.453 | 2 |
CoH18C6SO10 (mp-744689) | 0.6122 | 0.524 | 5 |
PH8C2NO4 (mp-708955) | 0.6315 | 0.105 | 5 |
PH6CNO3 (mp-542745) | 0.6290 | 0.075 | 5 |
ZnH8C4(NO3)2 (mp-601243) | 0.6413 | 0.586 | 5 |
P5H5N6(Cl4O)2 (mp-707469) | 0.6512 | 0.021 | 5 |
B2H10C2NClO3 (mp-554977) | 0.6578 | 0.158 | 6 |
PH8C2SNO2 (mp-561476) | 0.6068 | 0.120 | 6 |
B2H10C2NClO3 (mp-554598) | 0.6481 | 0.156 | 6 |
ZnP2H11C2NO8 (mp-707953) | 0.6966 | 0.055 | 6 |
PH9C2NO3F (mp-600215) | 0.5894 | 0.161 | 6 |
CsCu3As8H24C8(IO2)4 (mp-605196) | 0.7274 | 0.135 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Se N O |
Final Energy/Atom-5.1387 eV |
Corrected Energy-131.7559 eV
-131.7559 eV = -123.3284 eV (uncorrected energy) - 8.4275 eV (MP Anion 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)