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-0.162 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. |
Density11.37 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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 54.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 112.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 215.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 215.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 215.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 215.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 323.9 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 297.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 269.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 323.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 297.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 269.9 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 112.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 269.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 108.0 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 297.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 54.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 323.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 215.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 99.1 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 161.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 269.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 189.8 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 161.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 215.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 215.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 215.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 161.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 269.9 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 215.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 54.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 269.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 54.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 225.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 323.9 |
InSb (mp-20012) | <1 1 1> | <0 1 0> | 297.4 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 161.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 323.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 323.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 323.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 181.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 215.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 215.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 54.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 269.9 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 198.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 215.9 |
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 |
---|---|---|---|
TiSnSb (mp-7126) | 0.3734 | 0.000 | 3 |
Nb4CoP (mp-21447) | 0.3970 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.4006 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.3913 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.4134 | 0.013 | 3 |
In2Co (mp-20296) | 0.2980 | 0.043 | 2 |
VSn2 (mp-20887) | 0.2941 | 0.000 | 2 |
Mg2Cu (mp-865014) | 0.3130 | 0.017 | 2 |
Zr2Co (mp-628) | 0.2975 | 0.000 | 2 |
NbSn2 (mp-1046) | 0.3051 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Ir |
Final Energy/Atom-4.9424 eV |
Corrected Energy-59.3089 eV
-59.3089 eV = -59.3089 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)