Final Magnetic Moment0.210 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-0.423 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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 0 1> | 181.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 239.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 282.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 113.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 130.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 162.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 169.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 239.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 293.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 335.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 32.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 94.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 181.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 163.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 232.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 150.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 113.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 232.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 148.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 181.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 97.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 56.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 143.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 163.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 232.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 131.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 163.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 188.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 282.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 293.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 268.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 181.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 32.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 94.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 32.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 68.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 113.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 84.6 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 261.2 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 253.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 94.2 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 32.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
183 | 58 | 16 | 5 | 0 | 0 |
58 | 183 | 16 | -5 | 0 | 0 |
16 | 16 | 135 | 0 | 0 | 0 |
5 | -5 | 0 | -3 | 0 | 0 |
0 | 0 | 0 | 0 | -3 | 5 |
0 | 0 | 0 | 0 | 5 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.7 | -1.5 | -0.5 | 10.9 | 0 | 0 |
-1.5 | 5.7 | -0.5 | -10.9 | 0 | 0 |
-0.5 | -0.5 | 7.5 | 0 | 0 | 0 |
10.9 | -10.9 | 0 | -299.8 | 0 | 0 |
0 | 0 | 0 | 0 | -299.8 | 21.8 |
0 | 0 | 0 | 0 | 21.8 | 14.4 |
Shear Modulus GV39 GPa |
Bulk Modulus KV76 GPa |
Shear Modulus GR-9 GPa |
Bulk Modulus KR72 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy-26.53 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.1581 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.2048 | 0.019 | 3 |
HfTeSe4 (mp-989651) | 0.2591 | 0.018 | 3 |
CaPbI4 (mp-753670) | 0.2570 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.1596 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.6259 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6247 | 0.000 | 4 |
LiV3(OF3)2 (mp-766156) | 0.6100 | 0.082 | 4 |
NaLa6OsI12 (mp-569905) | 0.5345 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.6232 | 0.000 | 4 |
Tb2C (mp-692) | 0.0554 | 0.000 | 2 |
MgCl2 (mp-570259) | 0.0629 | 0.001 | 2 |
Ho2C (mp-1640) | 0.0461 | 0.000 | 2 |
Dy2C (mp-12574) | 0.0474 | 0.000 | 2 |
Y2C (mp-1334) | 0.0388 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv C |
Final Energy/Atom-7.7205 eV |
Corrected Energy-23.1616 eV
-23.1616 eV = -23.1616 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)