Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-2.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density6.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZr3O + ZrO2 |
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 MauguinP312 [149] |
HallP 3 2 |
Point Group32 |
Crystal Systemtrigonal |
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 1> | 264.1 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 107.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 330.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 195.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 195.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 299.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 299.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 251.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 330.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 179.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 299.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 307.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 59.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 363.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 299.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 83.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 139.8 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 239.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 279.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 363.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 179.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 207.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 195.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 239.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 132.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 363.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 195.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 179.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 251.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 139.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 83.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 167.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 179.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 55.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 299.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 111.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 111.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 299.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 179.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 55.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 1> | 214.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 111.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 299.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 59.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 363.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
243 | 105 | 105 | 0 | -13 | 0 |
105 | 243 | 105 | 0 | 13 | -0 |
105 | 105 | 264 | 0 | 0 | 0 |
0 | 0 | 0 | 91 | 0 | 13 |
-13 | 13 | 0 | 0 | 91 | 0 |
0 | -0 | 0 | 13 | 0 | 69 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.6 | -1.9 | -1.5 | 0 | 1.1 | 0 |
-1.9 | 5.6 | -1.5 | 0 | -1.1 | 0 |
-1.5 | -1.5 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 11.3 | 0 | -2.2 |
1.1 | -1.1 | 0 | 0 | 11.3 | 0 |
0 | 0 | 0 | -2.2 | 0 | 15 |
Shear Modulus GV79 GPa |
Bulk Modulus KV153 GPa |
Shear Modulus GR76 GPa |
Bulk Modulus KR153 GPa |
Shear Modulus GVRH78 GPa |
Bulk Modulus KVRH153 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMnFeF6 (mp-566418) | 0.4081 | 0.000 | 4 |
LiCaCrF6 (mp-565468) | 0.4115 | 0.000 | 4 |
LiTiMnF6 (mp-556715) | 0.3897 | 0.024 | 4 |
LiAlPdF6 (mp-9055) | 0.4280 | 0.019 | 4 |
LiGaPdF6 (mp-9245) | 0.3822 | 0.007 | 4 |
V2N (mp-684903) | 0.3532 | 0.000 | 2 |
Fe2N (mp-248) | 0.3408 | 0.057 | 2 |
Fe2N (mp-684744) | 0.3118 | 0.052 | 2 |
W2C (mp-567397) | 0.3434 | 0.082 | 2 |
W2C (mp-2034) | 0.3414 | 0.066 | 2 |
Ba2SrI6 (mp-754196) | 0.3163 | 0.039 | 3 |
Na2UBr6 (mp-568694) | 0.3134 | 0.000 | 3 |
Ba2CaI6 (mp-753345) | 0.3239 | 0.062 | 3 |
Na3TlO2 (mp-29454) | 0.2672 | 0.000 | 3 |
Sr2CaI6 (mp-754710) | 0.3169 | 0.040 | 3 |
LaMnZnFeO6 (mvc-8951) | 0.7368 | 0.082 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.7340 | 0.044 | 5 |
LaZnCrFeO6 (mvc-9030) | 0.7385 | 0.142 | 5 |
CaLaFeWO6 (mvc-9032) | 0.7301 | 0.024 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.6914 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points63 |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv O |
Final Energy/Atom-9.1107 eV |
Corrected Energy-168.2060 eV
-168.2060 eV = -163.9923 eV (uncorrected energy) - 4.2137 eV (MP Anion 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)