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-2.849 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.161 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 180.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 135.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 285.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 60.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 222.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 203.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 158.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 60.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 84.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 158.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 158.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 285.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 222.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 317.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 300.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 300.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 254.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 317.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 240.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 285.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 95.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 222.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 158.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 254.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 349.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 60.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 95.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 300.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 158.8 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 120.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 31.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 222.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 135.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 135.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 67.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 180.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 31.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 317.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 254.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 285.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 158.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 222.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
94 | 59 | 56 | 0 | 0 | 0 |
59 | 94 | 56 | 0 | 0 | 0 |
56 | 56 | 142 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.8 | -9.5 | -3.7 | 0 | 0 | 0 |
-9.5 | 18.8 | -3.7 | 0 | 0 | 0 |
-3.7 | -3.7 | 10 | 0 | 0 | 0 |
0 | 0 | 0 | 29.1 | 0 | 0 |
0 | 0 | 0 | 0 | 29.1 | 0 |
0 | 0 | 0 | 0 | 0 | 27.6 |
Shear Modulus GV32 GPa |
Bulk Modulus KV75 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR73 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy0.45 |
Poisson's Ratio0.32 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: F Ca_sv Pd |
Final Energy/Atom-4.9966 eV |
Corrected Energy-59.9592 eV
-59.9592 eV = -59.9592 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)