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-1.400 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. |
Density8.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinIbca [73] |
Hall-I 2b 2c |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 0> | 161.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 114.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 196.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 111.4 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 159.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 196.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 228.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 159.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 222.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 196.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 159.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 222.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 196.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 196.4 |
BN (mp-984) | <0 0 1> | <1 1 1> | 196.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 222.7 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 159.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 228.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 228.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 1> | 159.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 161.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 111.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 196.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 222.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 111.4 |
C (mp-66) | <1 0 0> | <0 1 0> | 114.3 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 114.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 111.4 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 222.7 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 159.6 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 196.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 222.7 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 228.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 114.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 111.4 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 111.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 1> | 159.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 111.4 |
TiO2 (mp-390) | <1 0 1> | <0 1 1> | 159.6 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 111.4 |
GaSb (mp-1156) | <1 1 0> | <0 1 1> | 159.6 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 196.4 |
ZnTe (mp-2176) | <1 1 0> | <0 1 1> | 159.6 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 159.6 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 196.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 111.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 161.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 196.4 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 222.7 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 222.7 |
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 |
---|---|---|---|
GdErO3 (mp-766236) | 0.1927 | 0.006 | 3 |
In15SnO24 (mp-766006) | 0.1459 | 0.001 | 3 |
Hf2N2O (mp-779864) | 0.1916 | 0.009 | 3 |
Hf2N2O (mp-675093) | 0.1916 | 0.003 | 3 |
Zr2N2O (mp-674947) | 0.1929 | 0.003 | 3 |
LiMn7(O3F)3 (mp-765039) | 0.4217 | 0.087 | 4 |
LiMn3OF5 (mp-767199) | 0.4252 | 0.069 | 4 |
LiFe3OF5 (mp-764579) | 0.4493 | 0.071 | 4 |
Mg2TiWO6 (mvc-5939) | 0.4602 | 0.062 | 4 |
InNi2SbO6 (mp-1078367) | 0.4339 | 0.000 | 4 |
Ca3N2 (mp-844) | 0.2409 | 0.000 | 2 |
Fe2O3 (mp-715572) | 0.2148 | 0.000 | 2 |
In2O3 (mp-22598) | 0.2475 | 0.000 | 2 |
Cr2O3 (mp-776873) | 0.2359 | 0.033 | 2 |
V2O3 (mp-716276) | 0.2254 | 0.000 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.6324 | 0.097 | 5 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.6710 | 0.072 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.6561 | 0.062 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.6319 | 0.079 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.6072 | 0.075 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Pb_d O |
Final Energy/Atom-4.8656 eV |
Corrected Energy-211.4770 eV
-211.4770 eV = -194.6221 eV (uncorrected energy) - 16.8550 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)