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-1.733 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density5.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb2O5 |
Band Gap0.378 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 274.0 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 352.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 107.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 99.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 285.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 285.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 274.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 326.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 313.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 107.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 313.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 226.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 199.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 226.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 226.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 226.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 274.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 204.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 214.5 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 226.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 352.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 226.3 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 282.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 226.3 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 107.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 285.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 274.0 |
BN (mp-984) | <1 0 1> | <0 1 1> | 226.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 234.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 226.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 299.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 285.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 226.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 274.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 214.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 113.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 352.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 313.1 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 214.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 274.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 326.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 274.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 195.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 117.4 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 274.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.7 |
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 |
---|---|---|---|
LiMn2F7 (mp-763425) | 0.5310 | 0.016 | 3 |
V2O2F3 (mp-764353) | 0.5243 | 0.093 | 3 |
Ni(IO3)2 (mp-777007) | 0.5531 | 0.000 | 3 |
LiV2F7 (mp-776622) | 0.5254 | 0.013 | 3 |
Co(IO3)2 (mp-647180) | 0.5697 | 0.000 | 3 |
LiNb(TeO4)3 (mp-758389) | 0.6009 | 0.021 | 4 |
LiSb(TeO4)3 (mp-761825) | 0.6273 | 0.001 | 4 |
LiV(TeO4)3 (mp-771866) | 0.6396 | 0.030 | 4 |
GaTeO3F (mp-558984) | 0.5669 | 0.000 | 4 |
FeTeO3F (mp-566335) | 0.5313 | 0.000 | 4 |
W3O8 (mvc-788) | 0.6673 | 0.089 | 2 |
Bi2O5 (mvc-8471) | 0.2726 | 0.141 | 2 |
Bi3O7 (mvc-9064) | 0.5677 | 0.141 | 2 |
Sb2O5 (mp-1705) | 0.5671 | 0.000 | 2 |
SbO2 (mp-230) | 0.6887 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb O |
Final Energy/Atom-5.9312 eV |
Corrected Energy-90.0595 eV
-90.0595 eV = -83.0366 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction)
|
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)