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-0.343 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. |
Density8.93 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 127.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 127.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 127.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 293.3 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 273.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 255.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 112.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 223.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 223.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 90.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 95.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 112.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 156.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 195.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 95.7 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 117.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 117.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 203.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 351.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 273.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 112.8 |
GaSe (mp-1943) | <1 1 1> | <1 1 1> | 117.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 117.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 255.3 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 351.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 255.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 112.8 |
BN (mp-984) | <1 0 0> | <1 1 0> | 351.0 |
BN (mp-984) | <1 0 1> | <1 1 0> | 351.0 |
BN (mp-984) | <1 1 0> | <1 1 1> | 273.5 |
BN (mp-984) | <1 1 1> | <1 1 1> | 312.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 156.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 255.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 287.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 273.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 203.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 273.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 293.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 195.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 338.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 95.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 270.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 180.5 |
Al (mp-134) | <1 0 0> | <1 1 1> | 195.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 95.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 117.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 180.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 273.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
149 | 28 | 28 | 0 | 0 | 0 |
28 | 149 | 28 | 0 | 0 | 0 |
28 | 28 | 149 | 0 | 0 | 0 |
0 | 0 | 0 | 31 | 0 | 0 |
0 | 0 | 0 | 0 | 31 | 0 |
0 | 0 | 0 | 0 | 0 | 31 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.1 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 7.1 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 7.1 | 0 | 0 | 0 |
0 | 0 | 0 | 32.3 | 0 | 0 |
0 | 0 | 0 | 0 | 32.3 | 0 |
0 | 0 | 0 | 0 | 0 | 32.3 |
Shear Modulus GV43 GPa |
Bulk Modulus KV68 GPa |
Shear Modulus GR39 GPa |
Bulk Modulus KR68 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH68 GPa |
Elastic Anisotropy0.56 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
ScGa3 (mp-932) | 0.0000 | 0.000 | 2 |
ZrRu3 (mp-1017544) | 0.0000 | 0.171 | 2 |
NbFe3 (mp-1065741) | 0.0000 | 0.131 | 2 |
DyTl3 (mp-2415) | 0.0000 | 0.000 | 2 |
MnNi3 (mp-11501) | 0.0000 | 0.000 | 2 |
Na (mp-974558) | 0.0000 | 0.001 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Pb (mp-20483) | 0.0000 | 0.000 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th In_d |
Final Energy/Atom-4.2600 eV |
Corrected Energy-17.0400 eV
-17.0400 eV = -17.0400 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)