Final Magnetic Moment0.004 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-0.236 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. |
Density7.24 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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> | 322.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 238.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 192.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 288.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 215.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 215.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 238.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 53.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 238.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 238.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 215.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 192.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 318.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 96.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 96.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 268.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 192.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 96.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 268.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 238.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 161.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 53.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 107.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 238.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 137.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 318.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 322.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 107.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 322.5 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 238.6 |
MoS2 (mp-1434) | <1 1 1> | <0 1 0> | 238.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 161.3 |
Al (mp-134) | <1 1 0> | <1 0 0> | 137.5 |
Al (mp-134) | <1 1 1> | <1 1 1> | 167.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 107.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 268.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 322.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 268.8 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 322.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 161.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 96.0 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 268.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 107.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 288.0 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 288.0 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 96.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 288.0 |
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 |
---|---|---|---|
Yb2Ag7 (mp-569486) | 0.1214 | 0.000 | 2 |
Zr21Re25 (mp-574458) | 0.7426 | 0.000 | 2 |
Zr2Ni7 (mp-2717) | 0.2299 | 0.000 | 2 |
Hf2Co7 (mp-1079776) | 0.2419 | 0.008 | 2 |
ErMn2 (mp-1095567) | 0.7453 | 0.098 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ag |
Final Energy/Atom-2.8829 eV |
Corrected Energy-51.8924 eV
-51.8924 eV = -51.8924 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)