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 OrderingNon-magnetic |
Formation Energy / Atom-0.343 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. |
Density3.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.427 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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%)
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 181.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 185.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 185.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 181.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 127.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 181.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 127.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 185.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 181.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 185.1 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 181.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 181.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 127.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 127.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 127.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 185.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 127.7 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 181.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 127.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 181.7 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 127.7 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 181.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 127.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 185.1 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 181.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 181.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 127.7 |
Si (mp-149) | <1 0 0> | <0 1 0> | 181.7 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 127.7 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 181.7 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 127.7 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 185.1 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 181.7 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 127.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 185.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 185.1 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 127.7 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 185.1 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 181.7 |
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 |
---|---|---|---|
Cs5Si3AgO9 (mp-554842) | 0.6095 | 0.000 | 4 |
Rb2Ag2GeS4 (mp-555852) | 0.6084 | 0.000 | 4 |
CaCrH2O5 (mp-25744) | 0.6386 | 0.018 | 4 |
BeH8(NF2)2 (mp-24614) | 0.6639 | 0.000 | 4 |
PH5(NO2)2 (mp-721442) | 0.6548 | 0.424 | 4 |
AlTeI7 (mp-29407) | 0.6723 | 0.000 | 3 |
GaSeBr7 (mp-23376) | 0.7104 | 0.000 | 3 |
AlSeBr7 (mp-29408) | 0.6310 | 0.000 | 3 |
Al2Hg3Cl8 (mp-27346) | 0.7076 | 0.000 | 3 |
BePbF4 (mp-672214) | 0.6819 | 0.044 | 3 |
NaH8SeNO6 (mp-707532) | 0.6780 | 0.080 | 5 |
K3GeH3S3O2 (mp-24340) | 0.6891 | 0.000 | 5 |
UP3H10BrO8 (mp-740732) | 0.6636 | 0.042 | 5 |
AgBH2OF4 (mp-24058) | 0.6765 | 0.000 | 5 |
KErHSe2O9 (mp-722310) | 0.6731 | 0.007 | 5 |
H10C5SeS2BrN3 (mp-600217) | 0.7380 | 0.232 | 6 |
H10C5SeS2N3Cl (mp-600205) | 0.7452 | 0.238 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points4 |
U Values-- |
PseudopotentialsVASP PAW: Al P I |
Final Energy/Atom-2.4733 eV |
Corrected Energy-98.9306 eV
-98.9306 eV = -98.9306 eV (uncorrected energy)
|
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)