Final Magnetic Moment0.003 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-0.435 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. |
Density7.90 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 MauguinIbam [72] |
Hall-I 2 2c |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 281.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 281.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 281.8 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 134.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 281.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 338.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 225.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 134.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 281.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 134.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 281.8 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 281.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 281.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 225.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 169.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 56.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 281.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 134.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 121.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 56.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 112.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 243.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 169.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 169.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 281.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 225.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 281.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 243.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 225.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 281.8 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 134.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 225.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 281.8 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 281.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 281.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 175.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 225.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 175.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 338.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 338.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 281.8 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 134.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 225.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 338.1 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 56.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 281.8 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 281.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 225.4 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 225.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 112.7 |
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 |
---|---|---|---|
Ta2V4Si5 (mp-17806) | 0.4058 | 0.180 | 3 |
Nb2Cr4Si5 (mp-29645) | 0.5319 | 0.000 | 3 |
Nb2V4Si5 (mp-17210) | 0.3725 | 0.184 | 3 |
Ta2Cr4Si5 (mp-505630) | 0.4474 | 0.327 | 3 |
Nb2Cr4Si5 (mp-569796) | 0.4506 | 0.347 | 3 |
V6Si5 (mp-976) | 0.5779 | 0.014 | 2 |
HfGa (mp-510188) | 0.6638 | 0.000 | 2 |
SrIn (mp-608072) | 0.6667 | 0.000 | 2 |
Ti6Ge5 (mp-1365) | 0.4191 | 0.011 | 2 |
SrIn (mp-655461) | 0.6845 | 0.003 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Pb_d |
Final Energy/Atom-5.5768 eV |
Corrected Energy-122.6893 eV
-122.6893 eV = -122.6893 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)