Final Magnetic Moment0.001 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-0.410 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density5.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInSe + In |
Band Gap0.226 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 MauguinPnnm [58] |
Hall-P 2 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%)
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 0 0> | <0 1 1> | 251.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 325.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 315.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 105.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 157.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 315.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 262.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 195.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 260.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 251.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 325.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 157.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 325.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 157.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 325.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 157.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 315.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 195.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 65.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 83.7 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 167.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 262.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 262.7 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 325.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 195.5 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 195.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 251.1 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 260.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 262.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 262.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 325.8 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 195.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 52.5 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 167.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 262.7 |
BN (mp-984) | <1 0 0> | <0 1 0> | 195.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 1> | 251.1 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 1> | 251.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 325.8 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 262.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 315.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 325.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 196.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 130.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 315.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 262.7 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 210.1 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 195.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 325.8 |
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 |
---|---|---|---|
Li3BiS3 (mp-753520) | 0.5743 | 0.032 | 3 |
Li3BiS3 (mp-753444) | 0.4237 | 0.059 | 3 |
Li4CoO4 (mp-779940) | 0.5403 | 0.098 | 3 |
Li3VF5 (mp-777887) | 0.5634 | 0.100 | 3 |
Li7NbS6 (mp-768982) | 0.5726 | 0.069 | 3 |
Li2CoOF3 (mp-782715) | 0.5756 | 0.077 | 4 |
KLi4AlO4 (mp-557268) | 0.6250 | 0.000 | 4 |
Li6Ti2S6O (mp-770212) | 0.5309 | 0.051 | 4 |
EuCu2SnS4 (mp-555984) | 0.6095 | 0.035 | 4 |
Li8Co3NiO8 (mp-764388) | 0.6023 | 0.094 | 4 |
Bi2O3 (mp-23262) | 0.5184 | 0.000 | 2 |
In4Te3 (mp-617281) | 0.2882 | 0.000 | 2 |
MgSi2 (mp-1073268) | 0.6508 | 0.194 | 2 |
MgSi2 (mp-1073530) | 0.6375 | 0.234 | 2 |
Li3P7 (mp-28336) | 0.5532 | 0.000 | 2 |
Sr2AlGaCo2O7 (mvc-3397) | 0.7138 | 0.319 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.7005 | 0.120 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.5763 | 0.000 | 5 |
Si (mp-676011) | 0.6148 | 0.445 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d Se |
Final Energy/Atom-3.4809 eV |
Corrected Energy-97.4657 eV
-97.4657 eV = -97.4657 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)