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-1.740 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density8.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3Tl2O6 + Tl2O3 |
Band Gap0.044 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 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 341.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 156.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 108.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 119.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 252.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 189.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 324.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 260.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 250.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 180.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 119.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 261.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 113.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 189.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 124.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 252.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 108.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 265.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 125.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 189.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 265.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 189.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 265.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 144.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 227.6 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 144.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 252.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 313.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 180.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 265.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 252.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 216.1 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 313.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 341.4 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 313.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 189.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 265.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 113.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 108.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 227.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 216.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 216.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 180.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 341.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 227.6 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 313.9 |
BN (mp-984) | <0 0 1> | <0 1 1> | 261.5 |
BN (mp-984) | <1 0 0> | <0 1 1> | 156.9 |
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 |
---|---|---|---|
Zn(CuO2)2 (mvc-6059) | 0.2140 | 0.119 | 3 |
Mg(CuO2)2 (mvc-6058) | 0.1431 | 0.089 | 3 |
MgMn2O4 (mvc-6406) | 0.1580 | 0.101 | 3 |
Mn2ZnO4 (mvc-6404) | 0.2569 | 0.154 | 3 |
Mg(NiO2)2 (mvc-6405) | 0.2144 | 0.311 | 3 |
Ca2SbMoO6 (mvc-4146) | 0.6715 | 0.016 | 4 |
HoMgMn2O6 (mvc-10195) | 0.6629 | 0.089 | 4 |
HoMg(FeO3)2 (mvc-10202) | 0.6642 | 0.066 | 4 |
HoMg(NiO3)2 (mvc-10217) | 0.6589 | 0.080 | 4 |
HoZn(NiO3)2 (mvc-10247) | 0.6692 | 0.116 | 4 |
Mn3O4 (mp-25696) | 0.5129 | 0.053 | 2 |
Fe3O4 (mp-715275) | 0.4512 | 0.748 | 2 |
Fe3O4 (mp-18731) | 0.4571 | 0.109 | 2 |
Cr3C2 (mp-570112) | 0.5948 | 0.030 | 2 |
Mn3O4 (mp-715570) | 0.5355 | 0.053 | 2 |
CaDyMnSnO6 (mp-706325) | 0.7425 | 0.211 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Tl_d O |
Final Energy/Atom-5.1264 eV |
Corrected Energy-77.2659 eV
Uncorrected energy = -71.7699 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -77.2659 eV
|
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)