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-1.878 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. |
Density6.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.499 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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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) | <1 0 0> | <1 0 1> | 141.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 80.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 267.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 161.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 137.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 202.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 267.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 266.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 283.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 283.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 283.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 133.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 161.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 319.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 319.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 161.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 266.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 263.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 159.8 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 323.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 80.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 137.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 283.2 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 267.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 202.3 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 267.6 |
C (mp-66) | <1 0 0> | <0 1 0> | 202.3 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 66.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 159.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 283.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 242.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 202.3 |
C (mp-66) | <1 1 0> | <0 1 1> | 200.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 266.4 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 133.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 161.8 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 319.7 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 283.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 319.7 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 80.9 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 267.6 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 267.6 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 202.3 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 202.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 323.7 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 1> | 141.9 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 1> | 141.9 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 200.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 266.4 |
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 |
---|---|---|---|
ScUS3 (mp-7276) | 0.1185 | 0.038 | 3 |
NdLuSe3 (mp-13327) | 0.0404 | 0.000 | 3 |
PrLuS3 (mp-1078537) | 0.1511 | 0.000 | 3 |
NdLuS3 (mp-1080801) | 0.1577 | 0.000 | 3 |
CeLuS3 (mp-1092225) | 0.1519 | 0.003 | 3 |
Y2MnNiO6 (mp-19192) | 0.5548 | 0.000 | 4 |
PrMg(AgO3)2 (mvc-9234) | 0.5459 | 0.095 | 4 |
CaPr(AgO3)2 (mvc-9268) | 0.5040 | 0.085 | 4 |
HoMg(NiO3)2 (mvc-10217) | 0.5506 | 0.075 | 4 |
LiSm2OsO6 (mp-12448) | 0.5588 | 0.000 | 4 |
Al2O3 (mp-642363) | 0.4919 | 0.279 | 2 |
Cr3C2 (mp-570112) | 0.3042 | 0.030 | 2 |
Ga2O3 (mp-13134) | 0.4609 | 0.285 | 2 |
Fe2O3 (mp-1078361) | 0.4469 | 0.206 | 2 |
Mn3O4 (mp-715570) | 0.5226 | 0.060 | 2 |
CaDyMnSnO6 (mp-706325) | 0.6390 | 0.053 | 5 |
CaSmMnSnO6 (mp-698702) | 0.6489 | 0.047 | 5 |
LiLaNdSbO6 (mp-776091) | 0.6363 | 0.006 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.6372 | 0.044 | 5 |
CaLaFeAgO6 (mvc-8977) | 0.6097 | 0.056 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Lu_3 Se |
Final Energy/Atom-5.8338 eV |
Corrected Energy-58.3375 eV
-58.3375 eV = -58.3375 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)