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-0.609 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. |
Density9.02 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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 1 0> | 271.7 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 297.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 134.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 152.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 123.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 135.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 224.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 309.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 135.8 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 169.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 322.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 144.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 134.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 152.8 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 240.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 192.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 256.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 288.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 192.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 320.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 297.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 61.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 305.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 212.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 135.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 288.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 152.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 314.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 309.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 135.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 169.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 127.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 45.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 229.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 152.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 84.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 134.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 255.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 183.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 45.8 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 229.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 340.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 271.7 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 179.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 314.3 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 254.7 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 237.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 183.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 271.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 271.7 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.3603 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.4103 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.4122 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.3285 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.5664 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.3411 | 0.106 | 4 |
ErGa (mp-1018077) | 0.0989 | 0.000 | 2 |
TmGa (mp-1065301) | 0.1037 | 0.000 | 2 |
HoGa (mp-1018073) | 0.1050 | 0.000 | 2 |
TbGa (mp-11417) | 0.1545 | 0.000 | 2 |
YGa (mp-11420) | 0.1323 | 0.000 | 2 |
Si (mp-1001113) | 0.6873 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Ga_d |
Final Energy/Atom-4.3831 eV |
Corrected Energy-17.5326 eV
-17.5326 eV = -17.5326 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)