Final Magnetic Moment0.009 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-0.674 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. |
Density3.49 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 167.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 115.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 206.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 206.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 51.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 245.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 373.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 90.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 231.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 309.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 206.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 270.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 257.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 347.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 347.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 270.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 193.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 167.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 128.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 242.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 245.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 322.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 193.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 167.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 115.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 167.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 270.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 206.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 244.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 296.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 193.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 90.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 270.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 193.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 51.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 12.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 206.1 |
GaSe (mp-1943) | <1 1 1> | <0 0 1> | 115.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 167.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 38.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | 19 | 2 | -4 | 0 | 0 |
19 | 69 | 2 | 4 | 0 | 0 |
2 | 2 | 52 | 0 | 0 | 0 |
-4 | 4 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | -4 |
0 | 0 | 0 | 0 | -4 | 25 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.9 | -4.5 | -0.5 | 3.7 | 0 | 0 |
-4.5 | 15.9 | -0.5 | -3.7 | 0 | 0 |
-0.5 | -0.5 | 19.1 | 0 | 0 | 0 |
3.7 | -3.7 | 0 | 52.1 | 0 | 0 |
0 | 0 | 0 | 0 | 52.1 | 7.4 |
0 | 0 | 0 | 0 | 7.4 | 40.6 |
Shear Modulus GV24 GPa |
Bulk Modulus KV26 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR25 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.15 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co3NiO8 (mp-765936) | 0.1907 | 0.038 | 3 |
MnCo3O8 (mp-765876) | 0.2541 | 0.399 | 3 |
Co3NiO8 (mp-765866) | 0.2373 | 0.081 | 3 |
TiMn3O8 (mp-771789) | 0.2697 | 0.094 | 3 |
Mn3FeO8 (mp-773305) | 0.2678 | 0.093 | 3 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5943 | 0.084 | 4 |
Ti3Mn3Cr2O16 (mp-770915) | 0.6003 | 0.098 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5762 | 0.082 | 4 |
Mn3Cr3(TeO8)2 (mp-772458) | 0.6099 | 0.082 | 4 |
Ti2Mn3Co3O16 (mp-771910) | 0.6033 | 0.059 | 4 |
Cs2O (mp-7988) | 0.1105 | 0.000 | 2 |
NiCl2 (mp-27396) | 0.0984 | 0.000 | 2 |
PtS2 (mp-762) | 0.1497 | 0.000 | 2 |
Ba2N (mp-1892) | 0.1181 | 0.000 | 2 |
Ca2N (mp-2686) | 0.0913 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv N |
Final Energy/Atom-4.4514 eV |
Corrected Energy-13.3542 eV
-13.3542 eV = -13.3542 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)