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-0.299 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. |
Density4.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.272 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 215.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 309.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 309.2 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 246.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 278.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 340.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 340.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 206.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 154.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 283.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 269.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 283.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 216.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 185.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 141.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 283.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 216.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 216.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 278.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 185.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 247.4 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 67.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 247.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 309.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 247.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 216.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 283.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 202.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 154.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 247.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 216.5 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 269.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 216.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 30.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 202.3 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 278.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 154.6 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 283.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 216.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 92.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 202.3 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 216.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 92.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 278.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 340.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 216.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 216.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 154.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 154.6 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 216.5 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
15.81 | 0.00 | -0.83 |
0.00 | 22.60 | -0.00 |
-0.83 | -0.00 | 7.93 |
Dielectric Tensor εij (total) |
||
---|---|---|
24.19 | 0.00 | -5.47 |
0.00 | 28.06 | -0.00 |
-5.47 | -0.00 | 15.94 |
Polycrystalline dielectric constant
εpoly∞
15.45
|
Polycrystalline dielectric constant
εpoly
22.73
|
Refractive Index n3.93 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Bi3Se4Br (mp-29857) | 0.7145 | 0.028 | 3 |
BiSCl (mp-23318) | 0.7014 | 0.000 | 3 |
BiSBr (mp-23324) | 0.6922 | 0.000 | 3 |
BiSI (mp-23514) | 0.7178 | 0.003 | 3 |
PbIBr (mp-571465) | 0.5968 | 0.037 | 3 |
Ba20As13 (mp-685008) | 0.7080 | 0.000 | 2 |
MgSi (mp-1073789) | 0.7068 | 0.169 | 2 |
CaAs3 (mp-1900) | 0.6062 | 0.000 | 2 |
EuAs3 (mp-1078702) | 0.6411 | 0.008 | 2 |
SrAs3 (mp-1079945) | 0.6492 | 0.005 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sb |
Final Energy/Atom-3.4221 eV |
Corrected Energy-20.5329 eV
-20.5329 eV = -20.5329 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)