Final Magnetic Moment0.001 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 / Atom0.000 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. |
Density1.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToF2 |
Band Gap3.095 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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 177.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 293.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 135.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 157.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 293.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 237.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 225.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 346.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 162.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 160.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 225.7 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 240.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 133.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 293.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 266.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 160.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 237.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 262.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 29.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 148.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 207.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 118.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 80.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 225.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 213.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 240.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 108.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 266.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 80.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 225.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 355.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 262.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 207.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 240.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 279.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 262.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 279.0 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 324.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 207.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 199.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 133.4 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 262.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 45.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 159.5 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 293.4 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 108.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 207.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 45.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
2 | 1 | 1 | 0 | 0 | 0 |
1 | 8 | 4 | 0 | 0 | 0 |
1 | 4 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
503.6 | -43.4 | -43 | 0 | 0 | 0 |
-43.4 | 195.6 | -124.1 | 0 | 0 | 0 |
-43 | -124.1 | 277 | 0 | 0 | 0 |
0 | 0 | 0 | 259.6 | 0 | 0 |
0 | 0 | 0 | 0 | 996.5 | 0 |
0 | 0 | 0 | 0 | 0 | 1483.4 |
Shear Modulus GV2 GPa |
Bulk Modulus KV3 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy3.17 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HF (mp-632296) | 0.3704 | 0.000 | 2 |
HBr (mp-32684) | 0.5044 | 0.023 | 2 |
SN (mp-1078816) | 0.6891 | 0.690 | 2 |
NO (mp-31000) | 0.3979 | 0.467 | 2 |
F2 (mp-561203) | 0.3086 | 0.000 | 1 |
S (mp-1064933) | 0.4146 | 0.350 | 1 |
Cl2 (mp-1008394) | 0.3804 | 0.000 | 1 |
Cl2 (mp-22848) | 0.4171 | 0.000 | 1 |
O2 (mp-12957) | 0.3615 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: F |
Final Energy/Atom-1.9080 eV |
Corrected Energy-5.6822 eV
-5.6822 eV = -7.6321 eV (uncorrected energy) + 1.9499 eV (MP Gas 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)