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-0.534 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. |
Density11.50 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 76.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 314.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 125.6 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 76.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 314.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 251.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 125.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 251.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 188.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 230.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 355.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 44.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 251.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 310.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 310.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 251.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 188.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 251.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 355.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 314.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 314.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 188.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 266.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 355.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 188.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 230.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 251.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 307.7 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 76.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 222.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 188.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 355.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 222.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 307.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 88.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 44.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 222.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 310.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 222.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 188.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 222.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 222.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 355.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 314.0 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 314.0 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 251.2 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 188.4 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 251.2 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 62.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 76.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
138 | 133 | 133 | 0 | 0 | 0 |
133 | 138 | 133 | 0 | 0 | 0 |
133 | 133 | 138 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
128.4 | -63 | -63 | 0 | 0 | 0 |
-63 | 128.4 | -63 | 0 | 0 | 0 |
-63 | -63 | 128.4 | 0 | 0 | 0 |
0 | 0 | 0 | 27 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Shear Modulus GV23 GPa |
Bulk Modulus KV135 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR135 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH135 GPa |
Elastic Anisotropy14.70 |
Poisson's Ratio0.45 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TmUTc2 (mp-865273) | 0.0002 | 0.155 | 3 |
LaYbZn2 (mp-865833) | 0.0002 | 0.000 | 3 |
CaPrZn2 (mp-866015) | 0.0001 | 0.000 | 3 |
LiGd2Ru (mp-866058) | 0.0002 | 0.000 | 3 |
CeCdHg2 (mp-866274) | 0.0002 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0023 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0023 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0023 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0023 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0023 | 0.000 | 4 |
MnS (mp-850100) | 0.0023 | 0.434 | 2 |
Mg3Pa (mp-978291) | 0.0023 | 0.352 | 2 |
MgRe3 (mp-977283) | 0.0023 | 0.269 | 2 |
PmAg3 (mp-862878) | 0.0022 | 0.000 | 2 |
HfCu3 (mp-865176) | 0.0023 | 0.074 | 2 |
Br (mp-673171) | 0.0023 | 0.630 | 1 |
Ti (mp-73) | 0.0023 | 0.112 | 1 |
I (mp-684663) | 0.0023 | 0.446 | 1 |
Cr (mp-90) | 0.0023 | 0.000 | 1 |
Bi (mp-568610) | 0.0023 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Al Au |
Final Energy/Atom-5.2444 eV |
Corrected Energy-20.9774 eV
-20.9774 eV = -20.9774 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)