Final Magnetic Moment0.331 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.276 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. |
Density8.13 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 78.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 301.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 123.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 145.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 290.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 201.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 234.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 167.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 212.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 357.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 178.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 114.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 331.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 212.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 78.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 246.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 234.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 156.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 145.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 335.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 265.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 114.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 190.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 167.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 114.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 268.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 279.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 357.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 178.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 212.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 357.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 346.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 44.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 346.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 357.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 265.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 212.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 357.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 212.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 22.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 331.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 178.9 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 290.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 111.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 265.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 44.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
145 | 42 | 24 | -1 | 0 | 0 |
42 | 145 | 24 | 1 | 0 | 0 |
24 | 24 | 108 | 0 | 0 | 0 |
-1 | 1 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | -1 |
0 | 0 | 0 | 0 | -1 | 51 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.7 | -2.1 | -1.3 | 1 | 0 | 0 |
-2.1 | 7.7 | -1.3 | -1 | 0 | 0 |
-1.3 | -1.3 | 9.8 | 0 | 0 | 0 |
1 | -1 | 0 | 73.4 | 0 | 0 |
0 | 0 | 0 | 0 | 73.4 | 2.1 |
0 | 0 | 0 | 0 | 2.1 | 19.6 |
Shear Modulus GV36 GPa |
Bulk Modulus KV64 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR62 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH63 GPa |
Elastic Anisotropy2.49 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.1387 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.1914 | 0.019 | 3 |
HfTeSe4 (mp-989651) | 0.2465 | 0.018 | 3 |
CaPbI4 (mp-753670) | 0.2560 | 0.000 | 3 |
Li2UBr6 (mp-531472) | 0.1412 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.6315 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6230 | 0.000 | 4 |
LiV3(OF3)2 (mp-766156) | 0.6310 | 0.082 | 4 |
NaLa6OsI12 (mp-569905) | 0.5270 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.6331 | 0.000 | 4 |
Tb2C (mp-692) | 0.0160 | 0.000 | 2 |
CoCl2 (mp-23240) | 0.0297 | 0.002 | 2 |
Sc2C (mp-29941) | 0.0474 | 0.000 | 2 |
Ho2C (mp-1640) | 0.0157 | 0.000 | 2 |
Y2C (mp-1334) | 0.0315 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 C |
Final Energy/Atom-6.4226 eV |
Corrected Energy-19.2679 eV
-19.2679 eV = -19.2679 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)