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-0.225 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. |
Density9.74 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 298.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 158.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 224.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 224.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 264.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 264.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 224.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 274.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 316.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 264.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 264.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 224.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 211.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 224.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 274.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 264.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 264.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 224.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 274.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 264.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 211.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 149.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 211.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 264.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 224.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 224.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 52.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 316.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 211.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 211.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 264.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 224.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 224.0 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 74.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 91.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 274.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 264.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 264.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 158.4 |
BN (mp-984) | <1 1 0> | <1 1 1> | 274.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 274.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 211.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 224.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 264.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 264.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 264.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 211.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 74.7 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 91.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 105.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaY2In (mp-635327) | 0.0903 | 0.496 | 3 |
MnIn2W (mp-632623) | 0.0359 | 0.703 | 3 |
Na2SrFe (mp-631880) | 0.0837 | 0.652 | 3 |
GdCdPd2 (mp-866034) | 0.0672 | 0.032 | 3 |
UAl2Cu (mp-1064586) | 0.0675 | 0.459 | 3 |
VFeCoGe (mp-1063914) | 0.1172 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.1172 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.1172 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.1172 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.1172 | 0.028 | 4 |
NaTc3 (mp-977138) | 0.0511 | 0.759 | 2 |
BrN (mp-1059160) | 0.0402 | 2.675 | 2 |
CaMg (mp-1039148) | 0.0563 | 0.000 | 2 |
AlNi (mp-1487) | 0.0540 | 0.000 | 2 |
TiCu (mp-11364) | 0.0454 | 0.083 | 2 |
Cu (mp-998890) | 0.1172 | 0.037 | 1 |
Kr (mp-974400) | 0.1172 | 0.002 | 1 |
Hg (mp-1017981) | 0.0639 | 0.001 | 1 |
H2 (mp-632250) | 0.1172 | 0.000 | 1 |
Ge (mp-998883) | 0.1172 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th In_d Ag |
Final Energy/Atom-4.1827 eV |
Corrected Energy-16.7310 eV
-16.7310 eV = -16.7310 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)