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-2.932 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. |
Density7.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.969 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 MauguinCmmm [65] |
Hall-C 2 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 224.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 106.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 224.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 123.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 319.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 141.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 172.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 178.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 196.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 221.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 169.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 308.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 196.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 106.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 283.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 252.3 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 224.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 282.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 270.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 229.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 177.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 308.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 246.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 280.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 331.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 319.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 141.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 196.9 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 224.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 229.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 169.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 224.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 123.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 280.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 151.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 196.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 106.3 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 168.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 177.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 172.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 283.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 248.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 354.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 204.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 147.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 224.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 50.5 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 308.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 106.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
211 | 38 | 73 | 0 | 0 | 0 |
38 | 129 | 101 | 0 | 0 | 0 |
73 | 101 | 328 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 54 | 0 |
0 | 0 | 0 | 0 | 0 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.2 | -0.8 | -0.9 | 0 | 0 | 0 |
-0.8 | 10.3 | -3 | 0 | 0 | 0 |
-0.9 | -3 | 4.2 | 0 | 0 | 0 |
0 | 0 | 0 | 39.8 | 0 | 0 |
0 | 0 | 0 | 0 | 18.7 | 0 |
0 | 0 | 0 | 0 | 0 | 65.6 |
Shear Modulus GV49 GPa |
Bulk Modulus KV121 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR97 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH109 GPa |
Elastic Anisotropy2.95 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgUO4 (mp-7858) | 0.3051 | 0.000 | 3 |
LiAg5F12 (mp-753279) | 0.3127 | 0.036 | 3 |
In2TeO6 (mp-504908) | 0.3525 | 0.000 | 3 |
UMnO4 (mp-19173) | 0.2660 | 0.000 | 3 |
UMnO4 (mp-639978) | 0.2394 | 0.535 | 3 |
NaMnCrF6 (mp-618750) | 0.3963 | 0.000 | 4 |
LiMnFeF6 (mp-555001) | 0.3945 | 0.003 | 4 |
LiMnGaF6 (mp-558902) | 0.3924 | 0.000 | 4 |
LiMnGaF6 (mp-704995) | 0.3936 | 0.000 | 4 |
LiMnFeF6 (mp-648400) | 0.3942 | 0.003 | 4 |
TiO2 (mp-775938) | 0.4341 | 0.039 | 2 |
HgF2 (mp-974603) | 0.3740 | 0.008 | 2 |
PdF2 (mp-1058) | 0.4340 | 0.026 | 2 |
OsO2 (mp-996) | 0.4196 | 0.000 | 2 |
PtO2 (mp-1077716) | 0.4419 | 0.042 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Cd O |
Final Energy/Atom-7.7953 eV |
Corrected Energy-49.5195 eV
Uncorrected energy = -46.7715 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -49.5195 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)