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-0.155 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. |
Density12.03 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 MauguinPbcm [57] |
Hall-P 2c 2b |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypePlane
|
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> | <1 0 0> | 109.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 330.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 216.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 256.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 132.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 219.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 216.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 109.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 66.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 330.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 97.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 132.0 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 131.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 216.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 264.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 97.8 |
C (mp-66) | <1 1 0> | <1 0 0> | 109.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 109.8 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 219.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 330.0 |
LaF3 (mp-905) | <1 0 1> | <0 1 1> | 293.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 198.0 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 132.0 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 216.4 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 109.8 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 264.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 219.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 293.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 264.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 219.7 |
WSe2 (mp-1821) | <1 0 0> | <0 1 1> | 97.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 330.0 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 288.6 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 264.0 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 216.4 |
CsI (mp-614603) | <1 1 1> | <0 1 0> | 216.4 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 216.4 |
MgF2 (mp-1249) | <1 1 1> | <0 1 1> | 293.3 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 216.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 216.4 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 109.8 |
GaTe (mp-542812) | <0 0 1> | <0 1 1> | 293.3 |
GaTe (mp-542812) | <1 0 -1> | <0 1 1> | 293.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 330.0 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 330.0 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 1> | 195.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 72.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 330.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 109.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 288.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li5SbS (mp-767407) | 0.6270 | 0.094 | 3 |
BiPd2Pb (mp-30461) | 0.7269 | 0.002 | 3 |
Mn2Nb9Ge8 (mp-567194) | 0.6741 | 0.121 | 3 |
BiPd2Pb (mp-568476) | 0.7036 | 0.000 | 3 |
Mn9(NbGe4)2 (mp-29905) | 0.7313 | 0.000 | 3 |
MgSi2 (mp-1073465) | 0.6651 | 0.255 | 2 |
Ti9Se2 (mp-619905) | 0.6016 | 0.008 | 2 |
Re4Si7 (mp-568595) | 0.6426 | 0.000 | 2 |
HfGa (mp-510188) | 0.2577 | 0.000 | 2 |
ZrCu (mp-1080022) | 0.5687 | 0.022 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Tl_d |
Final Energy/Atom-5.0433 eV |
Corrected Energy-121.0381 eV
-121.0381 eV = -121.0381 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)