Final Magnetic Moment0.026 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-1.281 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. |
Density3.46 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 302.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 262.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 183.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 242.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 181.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 314.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 209.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 242.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 235.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 288.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 288.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 235.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 181.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 288.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 181.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 113.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 181.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 340.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 200.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 209.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 121.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 200.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 131.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 273.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 235.9 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 302.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 340.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 157.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 340.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 273.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 131.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 288.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 181.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 218.5 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 100.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 209.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 340.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 227.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 218.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 209.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 288.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 235.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 273.1 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 235.9 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 218.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 131.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 288.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 366.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 340.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 242.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y6AgTe2 (mp-642238) | 0.6251 | 0.000 | 3 |
Hf2N2O (mp-752754) | 0.4136 | 0.107 | 3 |
CeDyS3 (mp-20775) | 0.3421 | 0.000 | 3 |
Hf2N2O (mp-755911) | 0.5397 | 0.108 | 3 |
Zr2N2O (mp-755576) | 0.5435 | 0.087 | 3 |
La2S3 (mp-7475) | 0.3471 | 0.000 | 2 |
Dy2S3 (mp-8850) | 0.3693 | 0.006 | 2 |
Sm2S3 (mp-1403) | 0.3733 | 0.000 | 2 |
Pr2S3 (mp-15179) | 0.3859 | 0.000 | 2 |
Ce2S3 (mp-20973) | 0.2852 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv P |
Final Energy/Atom-7.2454 eV |
Corrected Energy-144.9088 eV
-144.9088 eV = -144.9088 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)