Final Magnetic Moment0.000 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-1.951 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. |
Density1.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.598 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 172.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 130.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 192.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 325.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 325.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 260.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 281.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 250.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 225.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 114.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 337.5 |
Al (mp-134) | <1 1 1> | <1 0 1> | 114.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 258.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 281.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 325.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 130.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 337.5 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 229.2 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 229.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 225.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 260.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 281.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 114.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 281.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 250.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 192.3 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 192.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 281.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 281.2 |
C (mp-66) | <1 1 0> | <0 1 0> | 281.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 258.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 260.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 288.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 281.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 195.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 195.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 325.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 260.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 114.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 225.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 325.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 281.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 114.6 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 255.3 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 114.6 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 337.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 288.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 130.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 -1> | 288.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 260.2 |
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 |
---|---|---|---|
TeH5O6 (mp-706625) | 0.6590 | 0.106 | 3 |
H5IO6 (mp-27773) | 0.4509 | 0.016 | 3 |
H5IO6 (mp-625174) | 0.4797 | 0.022 | 3 |
H5IO6 (mp-625890) | 0.5839 | 0.046 | 3 |
H5IO6 (mp-625256) | 0.7060 | 0.032 | 3 |
MnH6(OF)3 (mp-743569) | 0.4621 | 0.109 | 4 |
MnH6(OF)3 (mp-735521) | 0.3912 | 0.113 | 4 |
MgH12(NO6)2 (mp-734042) | 0.4608 | 0.000 | 4 |
FeH4(CO3)2 (mp-743926) | 0.4588 | 0.028 | 4 |
CoH4(CO3)2 (mp-25492) | 0.4250 | 0.028 | 4 |
ZrCuH8(O2F3)2 (mp-720299) | 0.3965 | 0.002 | 5 |
MgSiH12(OF)6 (mp-759312) | 0.2541 | 0.005 | 5 |
FeSnH12(OF)6 (mp-541314) | 0.2834 | 0.000 | 5 |
NiSnH12(OF)6 (mp-25607) | 0.3467 | 0.000 | 5 |
CoSnH12(OF)6 (mp-505208) | 0.3577 | 0.019 | 5 |
SiH10C2N4(OF3)2 (mp-722686) | 0.5508 | 0.022 | 6 |
SiH18C2N8(OF3)2 (mp-766429) | 0.7129 | 0.088 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ge_d H O F |
Final Energy/Atom-4.9930 eV |
Corrected Energy-268.0660 eV
-268.0660 eV = -259.6385 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)