Final Magnetic Moment1.672 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.242 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. |
Density8.31 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
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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) | <1 1 0> | <1 1 0> | 249.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 111.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 158.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 288.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 45.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 288.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 249.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 288.5 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 294.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 80.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 194.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 249.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 80.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 113.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 240.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 158.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 90.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 83.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 113.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 138.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 249.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 80.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 181.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 128.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 55.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 64.1 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 194.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 288.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 16.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 27.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 111.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 158.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 204.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 16.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 27.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 208.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 181.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 240.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 240.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 176.3 |
BN (mp-984) | <1 0 1> | <1 1 0> | 181.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 336.6 |
BN (mp-984) | <1 1 1> | <1 1 0> | 317.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 362.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 111.0 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 249.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
184 | 67 | 67 | 0 | 0 | 0 |
67 | 184 | 67 | 0 | 0 | 0 |
67 | 67 | 184 | 0 | 0 | 0 |
0 | 0 | 0 | 102 | 0 | 0 |
0 | 0 | 0 | 0 | 102 | 0 |
0 | 0 | 0 | 0 | 0 | 102 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.7 | -1.8 | -1.8 | 0 | 0 | 0 |
-1.8 | 6.7 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 6.7 | 0 | 0 | 0 |
0 | 0 | 0 | 9.8 | 0 | 0 |
0 | 0 | 0 | 0 | 9.8 | 0 |
0 | 0 | 0 | 0 | 0 | 9.8 |
Shear Modulus GV85 GPa |
Bulk Modulus KV106 GPa |
Shear Modulus GR79 GPa |
Bulk Modulus KR106 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH106 GPa |
Elastic Anisotropy0.38 |
Poisson's Ratio0.19 |
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 |
NdTm3 (mp-973232) | 0.0000 | 0.028 | 2 |
DyPb3 (mp-20176) | 0.0000 | 0.000 | 2 |
DyGa3 (mp-570291) | 0.0000 | 0.000 | 2 |
HoPb3 (mp-1386) | 0.0000 | 0.000 | 2 |
Ni3Sn (mp-11522) | 0.0000 | 0.000 | 2 |
H2 (mp-634659) | 0.0000 | 0.000 | 1 |
Sn (mp-1022725) | 0.0000 | 0.037 | 1 |
N2 (mp-1056857) | 0.0000 | 0.000 | 1 |
Cd (mp-1096861) | 0.0000 | 0.001 | 1 |
Pd (mp-1056438) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Np Si |
Final Energy/Atom-7.5467 eV |
Corrected Energy-30.1869 eV
-30.1869 eV = -30.1869 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)