Final Magnetic Moment0.001 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-0.788 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. |
Density8.36 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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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 1> | 182.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 136.6 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 227.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 297.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 131.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 182.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 318.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 111.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 131.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 289.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 111.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 318.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 334.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 297.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 131.4 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 227.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 131.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 182.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 131.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 74.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 52.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 185.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 210.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 131.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 111.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 227.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 131.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 74.3 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 148.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 315.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 260.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 78.8 |
BN (mp-984) | <1 1 0> | <1 1 0> | 334.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 184.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 74.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 45.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 182.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 131.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 131.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 334.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 131.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 111.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 236.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 334.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 148.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 289.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 131.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 111.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 289.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
131 | 65 | 65 | 0 | 0 | 0 |
65 | 131 | 65 | 0 | 0 | 0 |
65 | 65 | 131 | 0 | 0 | 0 |
0 | 0 | 0 | 72 | 0 | 0 |
0 | 0 | 0 | 0 | 72 | 0 |
0 | 0 | 0 | 0 | 0 | 72 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.4 | -3.8 | -3.8 | 0 | 0 | 0 |
-3.8 | 11.4 | -3.8 | 0 | 0 | 0 |
-3.8 | -3.8 | 11.4 | 0 | 0 | 0 |
0 | 0 | 0 | 13.8 | 0 | 0 |
0 | 0 | 0 | 0 | 13.8 | 0 |
0 | 0 | 0 | 0 | 0 | 13.8 |
Shear Modulus GV57 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR87 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH87 GPa |
Elastic Anisotropy0.78 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeGeB (mp-631541) | 0.0000 | 0.762 | 3 |
NaTaNi (mp-631337) | 0.0000 | 1.589 | 3 |
FeNiMo (mp-631256) | 0.0000 | 0.613 | 3 |
TiNiSn (mp-924130) | 0.0000 | 0.000 | 3 |
MnCoSe (mp-1008873) | 0.0000 | 0.178 | 3 |
YbH2 (mp-634751) | 0.0000 | 0.059 | 2 |
Al2Pt (mp-1502) | 0.0000 | 0.000 | 2 |
Sr2Ir (mp-1062620) | 0.0000 | 0.043 | 2 |
Ti2Si (mp-1008689) | 0.0000 | 1.160 | 2 |
EuF2 (mp-561850) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 H |
Final Energy/Atom-4.4706 eV |
Corrected Energy-13.4119 eV
-13.4119 eV = -13.4119 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)