Final Magnetic Moment0.002 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-0.376 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. |
Density9.56 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 277.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 288.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 235.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 235.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 235.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 277.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 277.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 235.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 288.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 313.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 166.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 235.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 288.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 313.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 156.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 235.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 288.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 156.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 332.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 277.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 277.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 277.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 156.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 221.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 235.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 55.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 235.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 221.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 332.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 221.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 235.2 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 288.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 288.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 221.7 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 277.2 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 235.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 96.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 277.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 277.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 277.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 313.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 277.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 235.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 221.7 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 235.2 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 288.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 166.3 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 313.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 96.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 288.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
103 | 59 | 59 | 0 | 0 | 0 |
59 | 103 | 59 | 0 | 0 | 0 |
59 | 59 | 103 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.9 | -6.2 | -6.2 | 0 | 0 | 0 |
-6.2 | 16.9 | -6.2 | 0 | 0 | 0 |
-6.2 | -6.2 | 16.9 | 0 | 0 | 0 |
0 | 0 | 0 | 53.4 | 0 | 0 |
0 | 0 | 0 | 0 | 53.4 | 0 |
0 | 0 | 0 | 0 | 0 | 53.4 |
Shear Modulus GV20 GPa |
Bulk Modulus KV74 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR74 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ScGaIr2 (mp-867916) | 0.0000 | 0.000 | 3 |
Ho2TlAg (mp-861993) | 0.0000 | 0.000 | 3 |
PmPbAu2 (mp-862951) | 0.0000 | 0.000 | 3 |
TaGaOs2 (mp-867788) | 0.0000 | 0.000 | 3 |
DyMgRh2 (mp-867831) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Mn3Al (mp-973149) | 0.0000 | 0.069 | 2 |
TmTa3 (mp-981251) | 0.0000 | 0.346 | 2 |
NdAu3 (mp-975073) | 0.0000 | 0.043 | 2 |
ReSn3 (mp-974545) | 0.0000 | 0.743 | 2 |
Ti3Os (mp-865899) | 0.0000 | 0.011 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pa Ag Te |
Final Energy/Atom-5.0348 eV |
Corrected Energy-20.1393 eV
-20.1393 eV = -20.1393 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)