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-1.162 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. |
Density1.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.018 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/c [15] |
Hall-C 2yc |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 152.2 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 152.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 229.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 229.2 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 152.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 229.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 305.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 229.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 229.2 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 229.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 229.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 229.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 229.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 229.2 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 152.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 305.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 261.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 305.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 229.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 229.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 229.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 305.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 305.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 305.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 305.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 305.6 |
CdTe (mp-406) | <1 1 1> | <1 0 -1> | 152.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 305.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 261.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 152.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 229.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 152.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 229.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 229.2 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 305.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 305.6 |
InSb (mp-20012) | <1 1 1> | <1 0 -1> | 152.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 305.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 229.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 163.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 152.8 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 305.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 305.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 229.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 163.4 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 261.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 163.4 |
C (mp-48) | <1 0 1> | <0 1 0> | 261.0 |
C (mp-48) | <1 1 1> | <1 0 0> | 229.2 |
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 |
---|---|---|---|
B4PF9 (mp-27426) | 0.6341 | 0.226 | 3 |
H4N2O3 (mp-707104) | 0.5417 | 0.170 | 3 |
H4N2O3 (mp-632734) | 0.5858 | 0.166 | 3 |
H4N2O3 (mp-696659) | 0.5879 | 0.180 | 3 |
Mg4N6O19 (mp-779162) | 0.6289 | 0.091 | 3 |
LiHCO2 (mp-738714) | 0.5731 | 0.095 | 4 |
TeC8(OF3)4 (mp-556053) | 0.6188 | 0.348 | 4 |
H9C3N3O2 (mp-556151) | 0.5488 | 0.077 | 4 |
SiH17C11N (mp-571097) | 0.4958 | 0.101 | 4 |
H5CNO2 (mp-555229) | 0.5761 | 0.047 | 4 |
C2F (mp-683965) | 0.5309 | 0.243 | 2 |
C7F3 (mp-645316) | 0.5472 | 0.259 | 2 |
CF2 (mp-559432) | 0.6167 | 0.245 | 2 |
C10F3 (mp-647169) | 0.6446 | 0.322 | 2 |
C37F21 (mp-555948) | 0.5153 | 0.233 | 2 |
BH6CN3F4 (mp-862539) | 0.5124 | 0.000 | 5 |
B3H60C16(NO)12 (mp-677715) | 0.5309 | 0.123 | 5 |
CrH18C5(NO)4 (mp-868120) | 0.5289 | 0.174 | 5 |
ReH6CN3O4 (mp-974606) | 0.3661 | 0.012 | 5 |
H6CSBrN3 (mp-703380) | 0.5637 | 0.141 | 5 |
ZnPH7C2N4O5 (mp-699466) | 0.2728 | 0.017 | 6 |
SnH4C2NO4F (mp-561270) | 0.5359 | 0.052 | 6 |
ZnH12C2S2(N3O4)2 (mp-696851) | 0.3794 | 0.018 | 6 |
P2H6C5N2Cl4O (mp-605047) | 0.5311 | 0.401 | 6 |
ZnP2H14C2(NO)6 (mp-757310) | 0.4390 | 0.050 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.4639 | 0.403 | 7 |
H16AuC6S2N4ClO4 (mp-705526) | 0.5633 | 0.380 | 7 |
PH9C3S2NClO4 (mp-559704) | 0.6398 | 0.339 | 7 |
PH6C2S2N(ClO2)2 (mp-555563) | 0.6210 | 0.343 | 7 |
MnP2H36C12N6(ClO)2 (mp-743961) | 0.7202 | 0.160 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv H C S N O |
Final Energy/Atom-6.0419 eV |
Corrected Energy-385.7561 eV
-385.7561 eV = -374.5971 eV (uncorrected energy) - 11.1590 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)