Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.392 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.763 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | <0 1 0> | 328.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 343.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 190.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 305.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 275.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 282.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 267.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 267.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 190.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 190.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 305.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 206.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 282.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 267.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 267.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 343.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 137.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 164.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 68.9 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 264.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 266.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 114.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 114.4 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 264.0 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 99.7 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 264.0 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 164.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 68.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 137.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 199.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 114.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 152.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 267.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 114.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 200.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 190.7 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 282.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 190.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 328.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 305.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 206.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 267.0 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 206.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 275.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 343.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 206.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 343.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 275.7 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 114.4 |
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 |
---|---|---|---|
Mn2Si(H2O3)2 (mp-743571) | 0.6935 | 0.383 | 4 |
LiB(HO2)2 (mp-698205) | 0.7256 | 0.000 | 4 |
NaAsH4O5 (mp-696175) | 0.7162 | 0.003 | 4 |
RbSrSiHO4 (mp-995216) | 0.5358 | 0.018 | 5 |
KBaSiHO4 (mp-995194) | 0.5499 | 0.011 | 5 |
RbBaSiHO4 (mp-995192) | 0.5623 | 0.018 | 5 |
KCaSiHO4 (mp-995190) | 0.5732 | 0.016 | 5 |
NaCaSiHO4 (mp-634418) | 0.4195 | 0.000 | 5 |
KCu2P2H3(O4F)2 (mp-642804) | 0.7248 | 0.014 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P H O |
Final Energy/Atom-5.9247 eV |
Corrected Energy-200.5812 eV
Uncorrected energy = -189.5892 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -200.5812 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)