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-1.735 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. |
Density5.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.074 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/c [15] |
Hall-C 2yc |
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) | <0 0 1> | <0 1 0> | 355.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 219.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 118.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 204.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 249.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 355.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 199.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 130.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 325.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 65.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 325.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 316.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 164.4 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 135.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 260.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 149.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 349.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 197.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 349.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 219.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 325.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 274.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 299.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 197.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 158.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 325.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 276.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 276.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 149.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 158.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 65.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 325.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 325.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 65.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 260.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 197.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 197.6 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 219.2 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 158.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 195.3 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 164.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 260.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 274.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 349.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 276.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 195.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 355.6 |
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) |
||
---|---|---|
3.59 | 0.00 | -0.02 |
0.00 | 3.67 | 0.00 |
-0.02 | 0.00 | 5.10 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.35 | 0.00 | 1.41 |
0.00 | 7.01 | 0.00 |
1.41 | 0.00 | 24.21 |
Polycrystalline dielectric constant
εpoly∞
4.12
|
Polycrystalline dielectric constant
εpoly
12.86
|
Refractive Index n2.03 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KSbSe2 (mp-9576) | 0.4082 | 0.000 | 3 |
TlSbS2 (mp-676540) | 0.3871 | 0.010 | 3 |
NaAuSe2 (mp-29139) | 0.5061 | 0.000 | 3 |
RbBiO2 (mp-29521) | 0.2843 | 0.000 | 3 |
KSbS2 (mp-11703) | 0.4077 | 0.000 | 3 |
LiV2CoO6 (mp-761801) | 0.5690 | 0.176 | 4 |
Li6FeO5F (mp-765049) | 0.6649 | 0.088 | 4 |
LiMnOF2 (mp-766798) | 0.6646 | 0.078 | 4 |
Li6Fe(O2F)2 (mp-777322) | 0.6135 | 0.093 | 4 |
LiCoOF2 (mp-849507) | 0.6404 | 0.151 | 4 |
Nb4O5 (mp-28212) | 0.6967 | 0.024 | 2 |
Sr4N3 (mp-685023) | 0.6942 | 0.191 | 2 |
Tc2P3 (mp-9895) | 0.7448 | 0.000 | 2 |
Cr3N2 (mp-1014444) | 0.7148 | 0.152 | 2 |
FeS2 (mp-850009) | 0.7258 | 0.438 | 2 |
Li4NbTe2WO12 (mp-763988) | 0.7463 | 0.075 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Bi O |
Final Energy/Atom-5.1080 eV |
Corrected Energy-43.6731 eV
-43.6731 eV = -40.8640 eV (uncorrected energy) - 2.8092 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)