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-2.413 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. |
Density3.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.477 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 337.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 293.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 281.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 337.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 195.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 265.3 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 289.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 224.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 281.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 293.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 220.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 112.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 281.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 293.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 281.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 337.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 281.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 337.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 195.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 224.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 112.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 293.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 226.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 293.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 337.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 293.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 293.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 293.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 281.1 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 1> | 265.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 281.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 112.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 224.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 293.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 -1> | 138.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 337.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 293.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 -1> | 289.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 281.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 224.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 220.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 281.1 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 265.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 337.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 337.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 224.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 224.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 168.7 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 281.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs4ZrO4 (mp-28543) | 0.5916 | 0.000 | 3 |
Rb4PbO4 (mp-771328) | 0.5739 | 0.011 | 3 |
Ag2PS3 (mp-558469) | 0.5038 | 0.002 | 3 |
Ag2PSe3 (mp-13956) | 0.5671 | 0.000 | 3 |
Cs4SnO4 (mp-17213) | 0.5928 | 0.000 | 3 |
NaLi3GeO4 (mp-561254) | 0.4166 | 0.000 | 4 |
NaLi3SiO4 (mp-559904) | 0.3666 | 0.000 | 4 |
SrMg3SiN4 (mp-1020587) | 0.4032 | 0.000 | 4 |
EuMg3SiN4 (mp-1019726) | 0.3937 | 0.530 | 4 |
RbNa3SnO4 (mp-556968) | 0.3248 | 0.000 | 4 |
Sn3P4 (mp-684588) | 0.7048 | 0.211 | 2 |
Sr2YGaW2O7 (mvc-359) | 0.6960 | 0.588 | 5 |
Sr2YAlW2O7 (mvc-356) | 0.7075 | 0.551 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.6594 | 0.120 | 5 |
Na3Li2Al(SiO4)2 (mp-1020163) | 0.6924 | 0.000 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.7021 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Na_pv Ti_pv O |
Final Energy/Atom-5.7143 eV |
Corrected Energy-216.7077 eV
Uncorrected energy = -205.7157 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -216.7077 eV
|
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)